CID 71023229

C37H31Cl2FN2O3 — CID 71023229

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2C1[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-ZHDUDSCGSA-N
MW641.57 g/mol
LogP8.53
Rot. Bonds3

About CID 71023229

CID 71023229 (PubChem CID 71023229) has the molecular formula C37H31Cl2FN2O3 and a molecular weight of 641.57 g/mol.

Molecular Properties

Compound NameCID 71023229
PubChem CID71023229
Molecular FormulaC37H31Cl2FN2O3
Molecular Weight641.57 g/mol
Exact Mass640.17
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2C1[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-ZHDUDSCGSA-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

CID 170032032
CID 170032032
(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
CID 129392622
CID 158098257
CID 158098257
CID 154010944
CID 154010944
CID 175866271
CID 175866271
CID 156860455
CID 156860455
CID 176612343
CID 176612343
CID 155469360
CID 155469360
(S,R,S)-MI-1061
CID 71020672
CID 71465717
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CID 71023224
CID 71023224

Frequently Asked Questions

What is the IUPAC name of CID 71023229?
The IUPAC name of CID 71023229 (CID 71023229) is not available.
What is the SMILES notation for CID 71023229?
The canonical SMILES for CID 71023229 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2C1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CCCCC1.
What is the InChIKey of CID 71023229?
The InChIKey is NIMTVIUBKPSGRH-ZHDUDSCGSA-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 71023229?
CID 71023229 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 71023229 is sourced from PubChem (CID 71023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).