2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C64H66F4N6O4 — CID 159206643

About 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 159206643) has the molecular formula C64H66F4N6O4 and a molecular weight of 1059.26 g/mol. Its IUPAC name is 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 159206643
• Molecular Formula: C64H66F4N6O4
• Molecular Weight: 1059.26 g/mol
• Exact Mass: 1058.51
• IUPAC Name: 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/2C32H33F2N3O2/c2*1-19-28(20(2)39-36-19)23-16-27-29(35-18-23)25-11-10-24(31(3,4)38)17-26(25)37(27)30(21-8-6-5-7-9-21)22-12-14-32(33,34)15-13-22/h2*5-11,16-18,22,30,38H,12-15H2,1-4H3
• InChIKey: KPYWFICOMVNIKV-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 128.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.26
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 159206643) is 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is KPYWFICOMVNIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33F2N3O2/c2*1-19-28(20(2)39-36-19)23-16-27-29(35-18-23)25-11-10-24(31(3,4)38)17-26(25)37(27)30(21-8-6-5-7-9-21)22-12-14-32(33,34)15-13-22/h2*5-11,16-18,22,30,38H,12-15H2,1-4H3.

What are the key properties of 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1059.26 g/mol, XLogP of 16.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 159206643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).