(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

C29H27F2N3O4 — CID 90328051

IUPAC(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
SMILESC[C@@H](NC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2)c1ccc(F)cc1F
InChIInChI=1S/C29H27F2N3O4/c1-16(21-10-8-19(30)12-23(21)31)32-28(36)22-13-33-14-24-18-7-9-20(11-18)34(24)29(37)25(33)27(26(22)35)38-15-17-5-3-2-4-6-17/h2-6,8,10,12-13,16,18,20,24H,7,9,11,14-15H2,1H3,(H,32,36)/t16-,18-,20+,24+/m1/s1
InChIKeyVTVUIUZVJXXJQN-RUSORYGASA-N
MW519.55 g/mol
LogP4.20
Rot. Bonds6

About (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

(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 (PubChem CID 90328051) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90328051
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name(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
SMILESC[C@@H](NC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2)c1ccc(F)cc1F
InChIInChI=1S/C29H27F2N3O4/c1-16(21-10-8-19(30)12-23(21)31)32-28(36)22-13-33-14-24-18-7-9-20(11-18)34(24)29(37)25(33)27(26(22)35)38-15-17-5-3-2-4-6-17/h2-6,8,10,12-13,16,18,20,24H,7,9,11,14-15H2,1H3,(H,32,36)/t16-,18-,20+,24+/m1/s1
InChIKeyVTVUIUZVJXXJQN-RUSORYGASA-N
XLogP4.20
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](NC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2)c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is VTVUIUZVJXXJQN-RUSORYGASA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-16(21-10-8-19(30)12-23(21)31)32-28(36)22-13-33-14-24-18-7-9-20(11-18)34(24)29(37)25(33)27(26(22)35)38-15-17-5-3-2-4-6-17/h2-6,8,10,12-13,16,18,20,24H,7,9,11,14-15H2,1H3,(H,32,36)/t16-,18-,20+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90328051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).