1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C35H35ClF3N5O2 — CID 171611920

About 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171611920) has the molecular formula C35H35ClF3N5O2 and a molecular weight of 650.15 g/mol. Its IUPAC name is 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171611920
• Molecular Formula: C35H35ClF3N5O2
• Molecular Weight: 650.15 g/mol
• Exact Mass: 649.24
• IUPAC Name: 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3CC(F)(F)C4)nc3c(F)c(-c4cccc5cccc(C)c45)c(Cl)cc23)[C@H](C)C1
• InChI: InChI=1S/C35H35ClF3N5O2/c1-4-27(45)42-14-15-44(22(3)17-42)32-25-16-26(36)29(24-11-6-10-23-9-5-8-21(2)28(23)24)30(37)31(25)40-33(41-32)46-20-34-12-7-13-43(34)19-35(38,39)18-34/h4-6,8-11,16,22H,1,7,12-15,17-20H2,2-3H3/t22-,34+/m1/s1
• InChIKey: QACVFHGZUFXNJN-JXNPFXPLSA-N
• XLogP: 7.03
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.15
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171611920) is 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3CC(F)(F)C4)nc3c(F)c(-c4cccc5cccc(C)c45)c(Cl)cc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is QACVFHGZUFXNJN-JXNPFXPLSA-N. The full InChI is InChI=1S/C35H35ClF3N5O2/c1-4-27(45)42-14-15-44(22(3)17-42)32-25-16-26(36)29(24-11-6-10-23-9-5-8-21(2)28(23)24)30(37)31(25)40-33(41-32)46-20-34-12-7-13-43(34)19-35(38,39)18-34/h4-6,8-11,16,22H,1,7,12-15,17-20H2,2-3H3/t22-,34+/m1/s1.

What are the key properties of 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 650.15 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171611920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).