4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C27H31FN4O4 — CID 177203429

About 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203429) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 177203429
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H](C)O)nc(N5CCCCCC5)c4C3=O)c12
• InChI: InChI=1S/C27H31FN4O4/c1-3-19-20(28)9-8-17-12-18(34)13-22(23(17)19)32-14-21-24(26(32)35)25(31-10-6-4-5-7-11-31)30-27(29-21)36-15-16(2)33/h8-9,12-13,16,33-34H,3-7,10-11,14-15H2,1-2H3/t16-/m1/s1
• InChIKey: NPRRJPAMDRTDLB-MRXNPFEDSA-N
• XLogP: 4.34
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 177203429) is 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H](C)O)nc(N5CCCCCC5)c4C3=O)c12.

What is the InChIKey of 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is NPRRJPAMDRTDLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-3-19-20(28)9-8-17-12-18(34)13-22(23(17)19)32-14-21-24(26(32)35)25(31-10-6-4-5-7-11-31)30-27(29-21)36-15-16(2)33/h8-9,12-13,16,33-34H,3-7,10-11,14-15H2,1-2H3/t16-/m1/s1.

What are the key properties of 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 494.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2R)-2-hydroxypropoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).