(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide

C24H17ClF3N3O4 — CID 155145741

IUPAC(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1Cc3cc(F)c(F)cc3C[C@H]2C1
InChIInChI=1S/C24H17ClF3N3O4/c25-16-3-1-2-11(19(16)28)7-29-23(34)15-10-31-14-4-12-5-17(26)18(27)6-13(12)8-30(9-14)24(35)20(31)22(33)21(15)32/h1-3,5-6,10,14,33H,4,7-9H2,(H,29,34)/t14-/m0/s1
InChIKeyRJDYJORFFXYPBY-AWEZNQCLSA-N
MW503.86 g/mol
LogP3.31
Rot. Bonds3

About (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide

(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide (PubChem CID 155145741) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide.

Molecular Properties

Compound Name(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
PubChem CID155145741
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Name(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1Cc3cc(F)c(F)cc3C[C@H]2C1
InChIInChI=1S/C24H17ClF3N3O4/c25-16-3-1-2-11(19(16)28)7-29-23(34)15-10-31-14-4-12-5-17(26)18(27)6-13(12)8-30(9-14)24(35)20(31)22(33)21(15)32/h1-3,5-6,10,14,33H,4,7-9H2,(H,29,34)/t14-/m0/s1
InChIKeyRJDYJORFFXYPBY-AWEZNQCLSA-N
XLogP3.31
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide with MolForge

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Related Compounds

(10S)-N-[(2,4-difluorophenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 155145438
(10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 158293620
(1S)-6-hydroxy-5,8-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146101
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
CID 162085865
N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-5,8-dioxo-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 139427034
N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161196409
(10R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-fluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155155369
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide
CID 155145713
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
(1R)-5-chloro-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11,14-dioxo-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide;(1S)-5-chloro-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11,14-dioxo-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
CID 160527999

Frequently Asked Questions

What is the IUPAC name of (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide?
The IUPAC name of (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide (CID 155145741) is (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide.
What is the SMILES notation for (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide?
The canonical SMILES for (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide is O=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1Cc3cc(F)c(F)cc3C[C@H]2C1.
What is the InChIKey of (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide?
The InChIKey is RJDYJORFFXYPBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c25-16-3-1-2-11(19(16)28)7-29-23(34)15-10-31-14-4-12-5-17(26)18(27)6-13(12)8-30(9-14)24(35)20(31)22(33)21(15)32/h1-3,5-6,10,14,33H,4,7-9H2,(H,29,34)/t14-/m0/s1.
What are the key properties of (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide?
(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide has a molecular weight of 503.86 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide is sourced from PubChem (CID 155145741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).