(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide

C44H44ClF3N4O10 — CID 159553800

IUPAC(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
SMILESC[C@]12CCCCO[C@@H]1Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.C[C@]12CCCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H22ClFN2O5.C22H22F2N2O5/c1-22-7-2-3-8-31-15(22)11-26-10-13(18(27)19(28)17(26)20(22)29)21(30)25-9-12-5-4-6-14(23)16(12)24;1-22-6-2-3-7-31-16(22)11-26-10-14(18(27)19(28)17(26)20(22)29)21(30)25-9-12-4-5-13(23)8-15(12)24/h4-6,10,15,28H,2-3,7-9,11H2,1H3,(H,25,30);4-5,8,10,16,28H,2-3,6-7,9,11H2,1H3,(H,25,30)/t15-,22+;16-,22+/m11/s1
InChIKeyMFSRHGZHFDAVCF-CAQBNKFDSA-N
MW881.30 g/mol
LogP5.58
Rot. Bonds6

About (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide

(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide (PubChem CID 159553800) has the molecular formula C44H44ClF3N4O10 and a molecular weight of 881.30 g/mol. Its IUPAC name is (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide.

Molecular Properties

Compound Name(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
PubChem CID159553800
Molecular FormulaC44H44ClF3N4O10
Molecular Weight881.30 g/mol
Exact Mass880.27
IUPAC Name(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
SMILESC[C@]12CCCCO[C@@H]1Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.C[C@]12CCCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C22H22ClFN2O5.C22H22F2N2O5/c1-22-7-2-3-8-31-15(22)11-26-10-13(18(27)19(28)17(26)20(22)29)21(30)25-9-12-5-4-6-14(23)16(12)24;1-22-6-2-3-7-31-16(22)11-26-10-14(18(27)19(28)17(26)20(22)29)21(30)25-9-12-4-5-13(23)8-15(12)24/h4-6,10,15,28H,2-3,7-9,11H2,1H3,(H,25,30);4-5,8,10,16,28H,2-3,6-7,9,11H2,1H3,(H,25,30)/t15-,22+;16-,22+/m11/s1
InChIKeyMFSRHGZHFDAVCF-CAQBNKFDSA-N
XLogP5.58
TPSA195.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.30
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide with MolForge

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Related Compounds

(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
CID 158598776
(12aS)-7-hydroxy-5a-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 144818426
N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,5,12,12a-tetrahydrooxepino[3,2-b]quinolizine-9-carboxamide
CID 123862018
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 155273838
(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
CID 155273828
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-15-methyl-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 157446817
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319

Frequently Asked Questions

What is the IUPAC name of (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
The IUPAC name of (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide (CID 159553800) is (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide.
What is the SMILES notation for (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
The canonical SMILES for (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide is C[C@]12CCCCO[C@@H]1Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.C[C@]12CCCCO[C@@H]1Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C2=O.
What is the InChIKey of (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
The InChIKey is MFSRHGZHFDAVCF-CAQBNKFDSA-N. The full InChI is InChI=1S/C22H22ClFN2O5.C22H22F2N2O5/c1-22-7-2-3-8-31-15(22)11-26-10-13(18(27)19(28)17(26)20(22)29)21(30)25-9-12-5-4-6-14(23)16(12)24;1-22-6-2-3-7-31-16(22)11-26-10-14(18(27)19(28)17(26)20(22)29)21(30)25-9-12-4-5-13(23)8-15(12)24/h4-6,10,15,28H,2-3,7-9,11H2,1H3,(H,25,30);4-5,8,10,16,28H,2-3,6-7,9,11H2,1H3,(H,25,30)/t15-,22+;16-,22+/m11/s1.
What are the key properties of (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide?
(5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide has a molecular weight of 881.30 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,12aS)-N-[(3-chloro-2-fluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide;(5aS,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5a-methyl-6,8-dioxo-2,3,4,5,12,12a-hexahydrooxepino[3,2-b]quinolizine-9-carboxamide is sourced from PubChem (CID 159553800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).