3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate

C36H38F2N8O3 — CID 177326960

About 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate

3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate (PubChem CID 177326960) has the molecular formula C36H38F2N8O3 and a molecular weight of 668.75 g/mol. Its IUPAC name is 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate.

Molecular Properties

• Compound Name: 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate
• PubChem CID: 177326960
• Molecular Formula: C36H38F2N8O3
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.30
• IUPAC Name: 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate
• SMILES: NC(=O)OCCCc1cccc2cccc(-c3ncc4c(N5CCCn6nccc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H38F2N8O3/c37-25-18-36(12-4-15-45(36)20-25)22-49-35-42-32-28(33(43-35)44-14-5-16-46-26(21-44)11-13-41-46)19-40-31(30(32)38)27-10-2-8-23-6-1-7-24(29(23)27)9-3-17-48-34(39)47/h1-2,6-8,10-11,13,19,25H,3-5,9,12,14-18,20-22H2,(H2,39,47)/t25-,36+/m1/s1
• InChIKey: MBQUUITXGXIKAA-MUVVOIGYSA-N
• XLogP: 5.57
• TPSA: 124.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate?

The IUPAC name of 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate (CID 177326960) is 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate.

What is the SMILES notation for 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate?

The canonical SMILES for 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate is NC(=O)OCCCc1cccc2cccc(-c3ncc4c(N5CCCn6nccc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate?

The InChIKey is MBQUUITXGXIKAA-MUVVOIGYSA-N. The full InChI is InChI=1S/C36H38F2N8O3/c37-25-18-36(12-4-15-45(36)20-25)22-49-35-42-32-28(33(43-35)44-14-5-16-46-26(21-44)11-13-41-46)19-40-31(30(32)38)27-10-2-8-23-6-1-7-24(29(23)27)9-3-17-48-34(39)47/h1-2,6-8,10-11,13,19,25H,3-5,9,12,14-18,20-22H2,(H2,39,47)/t25-,36+/m1/s1.

What are the key properties of 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate?

3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate has a molecular weight of 668.75 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propyl carbamate is sourced from PubChem (CID 177326960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).