2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C60H62F2N8O6 — CID 158141628

About 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158141628) has the molecular formula C60H62F2N8O6 and a molecular weight of 1031.21 g/mol. Its IUPAC name is 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-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-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 158141628
• Molecular Formula: C60H62F2N8O6
• Molecular Weight: 1031.21 g/mol
• Exact Mass: 1030.49
• IUPAC Name: 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: [2H]C(c1ccncc1F)(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)noc3C)cc21.[2H]C(c1ccncc1F)(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/2C30H31FN4O3/c2*1-17-27(18(2)38-34-17)20-13-26-28(33-15-20)23-6-5-21(30(3,4)36)14-25(23)35(26)29(19-8-11-37-12-9-19)22-7-10-32-16-24(22)31/h2*5-7,10,13-16,19,29,36H,8-9,11-12H2,1-4H3/i2*29D
• InChIKey: FTZYHEUPFISKFY-AJVKMXSRSA-N
• XLogP: 12.48
• TPSA: 172.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.21
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-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-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158141628) is 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-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-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-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-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is [2H]C(c1ccncc1F)(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)noc3C)cc21.[2H]C(c1ccncc1F)(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)noc3C)cc21.

What is the InChIKey of 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is FTZYHEUPFISKFY-AJVKMXSRSA-N. The full InChI is InChI=1S/2C30H31FN4O3/c2*1-17-27(18(2)38-34-17)20-13-26-28(33-15-20)23-6-5-21(30(3,4)36)14-25(23)35(26)29(19-8-11-37-12-9-19)22-7-10-32-16-24(22)31/h2*5-7,10,13-16,19,29,36H,8-9,11-12H2,1-4H3/i2*29D.

What are the key properties of 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1031.21 g/mol, XLogP of 12.48, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[deuterio-(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158141628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).