(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide

C21H21ClFN3O4 — CID 130333856

IUPAC(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
SMILESC[C@H]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(Cl)cc4F)cn3C[C@@H]12
InChIInChI=1S/C21H21ClFN3O4/c1-11-3-2-6-26-16(11)10-25-9-14(18(27)19(28)17(25)21(26)30)20(29)24-8-12-4-5-13(22)7-15(12)23/h4-5,7,9,11,16,28H,2-3,6,8,10H2,1H3,(H,24,29)/t11-,16-/m0/s1
InChIKeyHSFVNDFKEPDJHZ-ZBEGNZNMSA-N
MW433.87 g/mol
LogP2.53
Rot. Bonds3

About (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide

(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide (PubChem CID 130333856) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide.

Molecular Properties

Compound Name(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
PubChem CID130333856
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC Name(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
SMILESC[C@H]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(Cl)cc4F)cn3C[C@@H]12
InChIInChI=1S/C21H21ClFN3O4/c1-11-3-2-6-26-16(11)10-25-9-14(18(27)19(28)17(25)21(26)30)20(29)24-8-12-4-5-13(22)7-15(12)23/h4-5,7,9,11,16,28H,2-3,6,8,10H2,1H3,(H,24,29)/t11-,16-/m0/s1
InChIKeyHSFVNDFKEPDJHZ-ZBEGNZNMSA-N
XLogP2.53
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357717
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(7R)-N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 155306478
(10S,12S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5,11-trioxo-12-propan-2-yl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306402
(10S,12R)-N-[(2,4-difluorophenyl)methyl]-12-ethyl-4-hydroxy-2,5,11-trioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306414
(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
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640
(9R,11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-9-(methoxymethyl)-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 122597309
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(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

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide?
The IUPAC name of (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide (CID 130333856) is (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide.
What is the SMILES notation for (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide?
The canonical SMILES for (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide is C[C@H]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(Cl)cc4F)cn3C[C@@H]12.
What is the InChIKey of (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide?
The InChIKey is HSFVNDFKEPDJHZ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C21H21ClFN3O4/c1-11-3-2-6-26-16(11)10-25-9-14(18(27)19(28)17(25)21(26)30)20(29)24-8-12-4-5-13(22)7-15(12)23/h4-5,7,9,11,16,28H,2-3,6,8,10H2,1H3,(H,24,29)/t11-,16-/m0/s1.
What are the key properties of (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide?
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide is sourced from PubChem (CID 130333856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).