(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

C39H32Cl2FN7O2 — CID 71155787

IUPAC(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESO=C(Nc1ccc(F)cc1N1CCC(N2CCNC2=O)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1[C@@H]3c1ccc(Cl)cc1
InChIInChI=1S/C39H32Cl2FN7O2/c40-24-8-6-23(7-9-24)36-28-18-25(41)19-30-32(28)33(37-34(44-21-49(36)37)22-4-2-1-3-5-22)35(45-30)38(50)46-29-11-10-26(42)20-31(29)47-15-12-27(13-16-47)48-17-14-43-39(48)51/h1-11,18-21,27,36,45H,12-17H2,(H,43,51)(H,46,50)/t36-/m1/s1
InChIKeyRAFPHHQPNALGFT-PSXMRANNSA-N
MW720.64 g/mol
LogP8.34
Rot. Bonds6

About (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (PubChem CID 71155787) has the molecular formula C39H32Cl2FN7O2 and a molecular weight of 720.64 g/mol. Its IUPAC name is (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.

Molecular Properties

Compound Name(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
PubChem CID71155787
Molecular FormulaC39H32Cl2FN7O2
Molecular Weight720.64 g/mol
Exact Mass719.20
IUPAC Name(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESO=C(Nc1ccc(F)cc1N1CCC(N2CCNC2=O)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1[C@@H]3c1ccc(Cl)cc1
InChIInChI=1S/C39H32Cl2FN7O2/c40-24-8-6-23(7-9-24)36-28-18-25(41)19-30-32(28)33(37-34(44-21-49(36)37)22-4-2-1-3-5-22)35(45-30)38(50)46-29-11-10-26(42)20-31(29)47-15-12-27(13-16-47)48-17-14-43-39(48)51/h1-11,18-21,27,36,45H,12-17H2,(H,43,51)(H,46,50)/t36-/m1/s1
InChIKeyRAFPHHQPNALGFT-PSXMRANNSA-N
XLogP8.34
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.64
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The IUPAC name of (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (CID 71155787) is (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.
What is the SMILES notation for (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The canonical SMILES for (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is O=C(Nc1ccc(F)cc1N1CCC(N2CCNC2=O)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1[C@@H]3c1ccc(Cl)cc1.
What is the InChIKey of (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The InChIKey is RAFPHHQPNALGFT-PSXMRANNSA-N. The full InChI is InChI=1S/C39H32Cl2FN7O2/c40-24-8-6-23(7-9-24)36-28-18-25(41)19-30-32(28)33(37-34(44-21-49(36)37)22-4-2-1-3-5-22)35(45-30)38(50)46-29-11-10-26(42)20-31(29)47-15-12-27(13-16-47)48-17-14-43-39(48)51/h1-11,18-21,27,36,45H,12-17H2,(H,43,51)(H,46,50)/t36-/m1/s1.
What are the key properties of (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
(7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide has a molecular weight of 720.64 g/mol, XLogP of 8.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10-chloro-7-(4-chlorophenyl)-N-[4-fluoro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is sourced from PubChem (CID 71155787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).