(1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C23H24FN3O4 — CID 126633321

IUPAC(1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESC[C@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C[C@@H]3CC[C@H]1C3)C2)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4/c1-12(14-3-5-15(24)6-4-14)25-22(30)18-11-26-10-17-9-13-2-7-16(8-13)27(17)23(31)19(26)21(29)20(18)28/h3-6,11-13,16-17,29H,2,7-10H2,1H3,(H,25,30)/t12-,13+,16-,17+/m0/s1
InChIKeyFVPKHPNSPYEFPG-UWWPHRKUSA-N
MW425.46 g/mol
LogP2.58
Rot. Bonds3

About (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 126633321) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
PubChem CID126633321
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESC[C@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C[C@@H]3CC[C@H]1C3)C2)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4/c1-12(14-3-5-15(24)6-4-14)25-22(30)18-11-26-10-17-9-13-2-7-16(8-13)27(17)23(31)19(26)21(29)20(18)28/h3-6,11-13,16-17,29H,2,7-10H2,1H3,(H,25,30)/t12-,13+,16-,17+/m0/s1
InChIKeyFVPKHPNSPYEFPG-UWWPHRKUSA-N
XLogP2.58
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 121408640
N-[1-(2,4-difluorophenyl)cyclopropyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649089
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
(1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311836
(1S,11R,12R)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328051
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649065
(1S,11R,12R)-5-butoxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328492
(1S,11R,12R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311709
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 147617742
(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
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
(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

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The IUPAC name of (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 126633321) is (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is C[C@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](C[C@@H]3CC[C@H]1C3)C2)c1ccc(F)cc1.
What is the InChIKey of (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The InChIKey is FVPKHPNSPYEFPG-UWWPHRKUSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-12(14-3-5-15(24)6-4-14)25-22(30)18-11-26-10-17-9-13-2-7-16(8-13)27(17)23(31)19(26)21(29)20(18)28/h3-6,11-13,16-17,29H,2,7-10H2,1H3,(H,25,30)/t12-,13+,16-,17+/m0/s1.
What are the key properties of (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
(1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 126633321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).