CID 70871963

C37H31Cl2FN2O3 — CID 70871963

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CCCCC1
InChIInChI=1S/C37H31Cl2FN2O3/c38-24-17-18-26-28(21-24)41-35(44)37(26)29(25-15-10-16-27(39)30(25)40)32-34(43)45-33(23-13-6-2-7-14-23)31(22-11-4-1-5-12-22)42(32)36(37)19-8-3-9-20-36/h1-2,4-7,10-18,21,29,31-33H,3,8-9,19-20H2,(H,41,44)/t29-,31+,32+,33-,37-/m0/s1
InChIKeyNIMTVIUBKPSGRH-AJJBZOJUSA-N
MW641.57 g/mol
LogP8.53
Rot. Bonds3

About CID 70871963

CID 70871963 (PubChem CID 70871963) has the molecular formula C37H31Cl2FN2O3 and a molecular weight of 641.57 g/mol.

Molecular Properties

Compound NameCID 70871963
PubChem CID70871963
Molecular FormulaC37H31Cl2FN2O3
Molecular Weight641.57 g/mol
Exact Mass640.17
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CCCCC1
InChIInChI=1S/C37H31Cl2FN2O3/c38-24-17-18-26-28(21-24)41-35(44)37(26)29(25-15-10-16-27(39)30(25)40)32-34(43)45-33(23-13-6-2-7-14-23)31(22-11-4-1-5-12-22)42(32)36(37)19-8-3-9-20-36/h1-2,4-7,10-18,21,29,31-33H,3,8-9,19-20H2,(H,41,44)/t29-,31+,32+,33-,37-/m0/s1
InChIKeyNIMTVIUBKPSGRH-AJJBZOJUSA-N
XLogP8.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze CID 70871963 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 70871963?
The IUPAC name of CID 70871963 (CID 70871963) is not available.
What is the SMILES notation for CID 70871963?
The canonical SMILES for CID 70871963 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CCCCC1.
What is the InChIKey of CID 70871963?
The InChIKey is NIMTVIUBKPSGRH-AJJBZOJUSA-N. The full InChI is InChI=1S/C37H31Cl2FN2O3/c38-24-17-18-26-28(21-24)41-35(44)37(26)29(25-15-10-16-27(39)30(25)40)32-34(43)45-33(23-13-6-2-7-14-23)31(22-11-4-1-5-12-22)42(32)36(37)19-8-3-9-20-36/h1-2,4-7,10-18,21,29,31-33H,3,8-9,19-20H2,(H,41,44)/t29-,31+,32+,33-,37-/m0/s1.
What are the key properties of CID 70871963?
CID 70871963 has a molecular weight of 641.57 g/mol, XLogP of 8.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871963 is sourced from PubChem (CID 70871963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).