5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C39H48F2N8O4 — CID 164799069

About 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 164799069) has the molecular formula C39H48F2N8O4 and a molecular weight of 730.86 g/mol. Its IUPAC name is 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 164799069
• Molecular Formula: C39H48F2N8O4
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.38
• IUPAC Name: 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCn5nc(C(=O)N(C)C)cc5C4)C3)c12
• InChI: InChI=1S/C39H48F2N8O4/c1-5-29-31(41)9-8-25-16-28(53-24-51-4)18-34(35(25)29)46-15-10-30-33(22-46)42-38(52-23-39-11-6-13-48(39)20-26(40)19-39)43-36(30)47-12-7-14-49-27(21-47)17-32(44-49)37(50)45(2)3/h8-9,16-18,26H,5-7,10-15,19-24H2,1-4H3/t26-,39+/m1/s1
• InChIKey: ZQPAGHFWKHOLRW-DZUVLVPSSA-N
• XLogP: 5.14
• TPSA: 101.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 164799069) is 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4CCCn5nc(C(=O)N(C)C)cc5C4)C3)c12.

What is the InChIKey of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is ZQPAGHFWKHOLRW-DZUVLVPSSA-N. The full InChI is InChI=1S/C39H48F2N8O4/c1-5-29-31(41)9-8-25-16-28(53-24-51-4)18-34(35(25)29)46-15-10-30-33(22-46)42-38(52-23-39-11-6-13-48(39)20-26(40)19-39)43-36(30)47-12-7-14-49-27(21-47)17-32(44-49)37(50)45(2)3/h8-9,16-18,26H,5-7,10-15,19-24H2,1-4H3/t26-,39+/m1/s1.

What are the key properties of 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 730.86 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 164799069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).