CID 170032032

C37H31Cl2FN2O3 — CID 170032032

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1C(c1cccc(Cl)c1F)C1(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?/m1/s1
InChIKeyNIMTVIUBKPSGRH-GOPVAPLMSA-N
MW641.57 g/mol
LogP8.53
Rot. Bonds3

About CID 170032032

CID 170032032 (PubChem CID 170032032) has the molecular formula C37H31Cl2FN2O3 and a molecular weight of 641.57 g/mol.

Molecular Properties

Compound NameCID 170032032
PubChem CID170032032
Molecular FormulaC37H31Cl2FN2O3
Molecular Weight641.57 g/mol
Exact Mass640.17
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1C(c1cccc(Cl)c1F)C1(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?/m1/s1
InChIKeyNIMTVIUBKPSGRH-GOPVAPLMSA-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

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Related Compounds

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(3S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 118227571
(3R,3'S,4'R,6'R,8'R,8'aS)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
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CID 158098257
CID 158098257
CID 154010944
CID 154010944
CID 175866271
CID 175866271
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CID 156860455
CID 176612343
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(S,R,S)-MI-1061
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Frequently Asked Questions

What is the IUPAC name of CID 170032032?
The IUPAC name of CID 170032032 (CID 170032032) is not available.
What is the SMILES notation for CID 170032032?
The canonical SMILES for CID 170032032 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1C(c1cccc(Cl)c1F)C1(C(=O)Nc3cc(Cl)ccc31)C21CCCCC1.
What is the InChIKey of CID 170032032?
The InChIKey is NIMTVIUBKPSGRH-GOPVAPLMSA-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?/m1/s1.
What are the key properties of CID 170032032?
CID 170032032 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 170032032 is sourced from PubChem (CID 170032032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).