(4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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]

C34H43ClFN11O — CID 176704265

About (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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 176704265) has the molecular formula C34H43ClFN11O and a molecular weight of 676.25 g/mol. Its IUPAC name is (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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: 176704265
• Molecular Formula: C34H43ClFN11O
• Molecular Weight: 676.25 g/mol
• Exact Mass: 675.33
• IUPAC Name: (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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: CN1NNN=C1c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CN(C)[C@@]1(CCCc4ccccc41)C3)CCC2
• InChI: InChI=1S/C34H43ClFN11O/c1-43-19-24-26(17-34(43)12-5-9-22-8-3-4-10-25(22)34)37-32(48-21-33-11-6-14-46(33)18-23(36)16-33)38-30(24)45-13-7-15-47-27(20-45)28(35)29(40-47)31-39-41-42-44(31)2/h3-4,8,10,23,41-42H,5-7,9,11-21H2,1-2H3/t23-,33+,34+/m1/s1
• InChIKey: XINBUDWRRUXGJG-RLDSBJTASA-N
• XLogP: 3.53
• TPSA: 102.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.25
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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 176704265) is (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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 CN1NNN=C1c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CN(C)[C@@]1(CCCc4ccccc41)C3)CCC2.

What is the InChIKey of (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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 XINBUDWRRUXGJG-RLDSBJTASA-N. The full InChI is InChI=1S/C34H43ClFN11O/c1-43-19-24-26(17-34(43)12-5-9-22-8-3-4-10-25(22)34)37-32(48-21-33-11-6-14-46(33)18-23(36)16-33)38-30(24)45-13-7-15-47-27(20-45)28(35)29(40-47)31-39-41-42-44(31)2/h3-4,8,10,23,41-42H,5-7,9,11-21H2,1-2H3/t23-,33+,34+/m1/s1.

What are the key properties of (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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 676.25 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-[3-chloro-2-(1-methyl-2,3-dihydrotetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[[(2R,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 176704265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).