(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide

C21H22F2N2O4 — CID 155273828

IUPAC(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
SMILESCCC[C@@]1(C)CCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C21H22F2N2O4/c1-3-6-21(2)7-8-25-11-14(17(26)18(27)16(25)19(21)28)20(29)24-10-12-4-5-13(22)9-15(12)23/h4-5,9,11,27H,3,6-8,10H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyONVGMQHLKBPNBU-NRFANRHFSA-N
MW404.41 g/mol
LogP3.15
Rot. Bonds5

About (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide

(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide (PubChem CID 155273828) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
PubChem CID155273828
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
SMILESCCC[C@@]1(C)CCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C21H22F2N2O4/c1-3-6-21(2)7-8-25-11-14(17(26)18(27)16(25)19(21)28)20(29)24-10-12-4-5-13(22)9-15(12)23/h4-5,9,11,27H,3,6-8,10H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyONVGMQHLKBPNBU-NRFANRHFSA-N
XLogP3.15
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 155273838
8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161135
(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
N-[(2,4-difluorophenyl)methyl]-1,8,8-trimethyl-9-methylidene-2-oxo-6,7-dihydroquinolizine-3-carboxamide
CID 123341639
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-7-[methyl(propyl)amino]-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161108
7-[butyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161091
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-7-carboxamide
CID 122660389
(6aS,11aS)-N-[(2,4-difluorophenyl)methyl]-1,6a-dihydroxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aR,11aS)-N-[(2,4-difluorophenyl)methyl]-1,6a-dihydroxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aS,11aR)-N-[(2,4-difluorophenyl)methyl]-1,6a-dihydroxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aR,11aR)-N-[(2,4-difluorophenyl)methyl]-1,6a-dihydroxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aS,11aS)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aR,11aS)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aS,11aR)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide;(6aR,11aR)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizine-3-carboxamide
CID 158306117
N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 134271357
(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)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-5-methyl-8,11-dioxo-4-propan-2-yl-3-propyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 134378954

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide?
The IUPAC name of (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide (CID 155273828) is (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide.
What is the SMILES notation for (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide?
The canonical SMILES for (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide is CCC[C@@]1(C)CCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide?
The InChIKey is ONVGMQHLKBPNBU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-3-6-21(2)7-8-25-11-14(17(26)18(27)16(25)19(21)28)20(29)24-10-12-4-5-13(22)9-15(12)23/h4-5,9,11,27H,3,6-8,10H2,1-2H3,(H,24,29)/t21-/m0/s1.
What are the key properties of (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide?
(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide has a molecular weight of 404.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide is sourced from PubChem (CID 155273828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).