methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate

C33H36F2N6O4 — CID 166157353

About methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate

methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate (PubChem CID 166157353) has the molecular formula C33H36F2N6O4 and a molecular weight of 618.69 g/mol. Its IUPAC name is methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate
• PubChem CID: 166157353
• Molecular Formula: C33H36F2N6O4
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.28
• IUPAC Name: methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate
• SMILES: COC(=O)NC1CCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1
• InChI: InChI=1S/C33H36F2N6O4/c1-44-32(43)37-22-7-4-11-40(13-9-22)30-26-17-36-28(25-15-23(42)14-20-6-2-3-8-24(20)25)27(35)29(26)38-31(39-30)45-19-33-10-5-12-41(33)18-21(34)16-33/h2-3,6,8,14-15,17,21-22,42H,4-5,7,9-13,16,18-19H2,1H3,(H,37,43)/t21?,22?,33-/m0/s1
• InChIKey: MNPQTGDSZGONEZ-XUTHNDMESA-N
• XLogP: 5.36
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate?

The IUPAC name of methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate (CID 166157353) is methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate.

What is the SMILES notation for methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate?

The canonical SMILES for methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate is COC(=O)NC1CCCN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1.

What is the InChIKey of methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate?

The InChIKey is MNPQTGDSZGONEZ-XUTHNDMESA-N. The full InChI is InChI=1S/C33H36F2N6O4/c1-44-32(43)37-22-7-4-11-40(13-9-22)30-26-17-36-28(25-15-23(42)14-20-6-2-3-8-24(20)25)27(35)29(26)38-31(39-30)45-19-33-10-5-12-41(33)18-21(34)16-33/h2-3,6,8,14-15,17,21-22,42H,4-5,7,9-13,16,18-19H2,1H3,(H,37,43)/t21?,22?,33-/m0/s1.

What are the key properties of methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate?

methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate has a molecular weight of 618.69 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate is sourced from PubChem (CID 166157353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).