(4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]

C37H47FN10O — CID 176704236

About (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]

(4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine] (PubChem CID 176704236) has the molecular formula C37H47FN10O and a molecular weight of 666.85 g/mol. Its IUPAC name is (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
• PubChem CID: 176704236
• Molecular Formula: C37H47FN10O
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.39
• IUPAC Name: (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
• SMILES: Cc1c(-c2nnc(C)n2C)nn2c1CN(c1nc(OC[C@@]34CCCN3CC(F)C4)nc3c1CN(C)[C@@]1(CCCc4ccccc41)C3)CCC2
• InChI: InChI=1S/C37H47FN10O/c1-24-31-22-46(15-9-17-48(31)43-32(24)34-42-41-25(2)45(34)4)33-28-21-44(3)37(14-7-11-26-10-5-6-12-29(26)37)19-30(28)39-35(40-33)49-23-36-13-8-16-47(36)20-27(38)18-36/h5-6,10,12,27H,7-9,11,13-23H2,1-4H3/t27?,36-,37-/m0/s1
• InChIKey: ZQROULMKZOUDLH-XOFDMFBDSA-N
• XLogP: 4.67
• TPSA: 93.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

The IUPAC name of (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine] (CID 176704236) is (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine].

What is the SMILES notation for (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

The canonical SMILES for (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine] is Cc1c(-c2nnc(C)n2C)nn2c1CN(c1nc(OC[C@@]34CCCN3CC(F)C4)nc3c1CN(C)[C@@]1(CCCc4ccccc41)C3)CCC2.

What is the InChIKey of (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

The InChIKey is ZQROULMKZOUDLH-XOFDMFBDSA-N. The full InChI is InChI=1S/C37H47FN10O/c1-24-31-22-46(15-9-17-48(31)43-32(24)34-42-41-25(2)45(34)4)33-28-21-44(3)37(14-7-11-26-10-5-6-12-29(26)37)19-30(28)39-35(40-33)49-23-36-13-8-16-47(36)20-27(38)18-36/h5-6,10,12,27H,7-9,11,13-23H2,1-4H3/t27?,36-,37-/m0/s1.

What are the key properties of (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

(4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine] has a molecular weight of 666.85 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine] is sourced from PubChem (CID 176704236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).