(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C33H37F2N5O4 — CID 176662238

About (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176662238) has the molecular formula C33H37F2N5O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176662238
• Molecular Formula: C33H37F2N5O4
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CN1CCCC2(COc3nc(N4CCOC[C@@](C)(O)C4)c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)CCCC12
• InChI: InChI=1S/C33H37F2N5O4/c1-32(42)17-40(12-13-43-18-32)30-23-16-36-28(22-15-21(41)14-20-6-3-7-24(34)26(20)22)27(35)29(23)37-31(38-30)44-19-33-9-4-8-25(33)39(2)11-5-10-33/h3,6-7,14-16,25,41-42H,4-5,8-13,17-19H2,1-2H3/t25?,32-,33?/m0/s1
• InChIKey: DJCMWNQLXXNLOF-KDTKDKNWSA-N
• XLogP: 5.06
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176662238) is (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CN1CCCC2(COc3nc(N4CCOC[C@@](C)(O)C4)c4cnc(-c5cc(O)cc6cccc(F)c56)c(F)c4n3)CCCC12.

What is the InChIKey of (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is DJCMWNQLXXNLOF-KDTKDKNWSA-N. The full InChI is InChI=1S/C33H37F2N5O4/c1-32(42)17-40(12-13-43-18-32)30-23-16-36-28(22-15-21(41)14-20-6-3-7-24(34)26(20)22)27(35)29(23)37-31(38-30)44-19-33-9-4-8-25(33)39(2)11-5-10-33/h3,6-7,14-16,25,41-42H,4-5,8-13,17-19H2,1-2H3/t25?,32-,33?/m0/s1.

What are the key properties of (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 605.69 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).