1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile

C33H41ClF2N6 — CID 176712807

About 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile

1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile (PubChem CID 176712807) has the molecular formula C33H41ClF2N6 and a molecular weight of 595.18 g/mol. Its IUPAC name is 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile
• PubChem CID: 176712807
• Molecular Formula: C33H41ClF2N6
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile
• SMILES: N#CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4c(Cl)cc(N)c(F)c42)C3)CC1
• InChI: InChI=1S/C33H41ClF2N6/c34-25-16-26(38)30(36)29-23(25)5-1-9-32(29)11-6-24-27(18-32)39-28(7-12-33-10-3-14-42(33)20-22(35)17-33)40-31(24)41-13-2-4-21(19-37)8-15-41/h16,21-22H,1-15,17-18,20,38H2
• InChIKey: LXUZWQTUSXHZAZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile?

The IUPAC name of 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile (CID 176712807) is 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile.

What is the SMILES notation for 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile?

The canonical SMILES for 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile is N#CC1CCCN(c2nc(CCC34CCCN3CC(F)C4)nc3c2CCC2(CCCc4c(Cl)cc(N)c(F)c42)C3)CC1.

What is the InChIKey of 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile?

The InChIKey is LXUZWQTUSXHZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF2N6/c34-25-16-26(38)30(36)29-23(25)5-1-9-32(29)11-6-24-27(18-32)39-28(7-12-33-10-3-14-42(33)20-22(35)17-33)40-31(24)41-13-2-4-21(19-37)8-15-41/h16,21-22H,1-15,17-18,20,38H2.

What are the key properties of 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile?

1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile has a molecular weight of 595.18 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-8-chloro-5-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]azepane-4-carbonitrile is sourced from PubChem (CID 176712807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).