1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one

C32H31ClF3N5O3 — CID 164879123

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 164879123) has the molecular formula C32H31ClF3N5O3 and a molecular weight of 626.08 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one
• PubChem CID: 164879123
• Molecular Formula: C32H31ClF3N5O3
• Molecular Weight: 626.08 g/mol
• Exact Mass: 625.21
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC(F)(F)C1
• InChI: InChI=1S/C32H31ClF3N5O3/c1-3-26(43)40-11-12-41(18-32(35,36)17-40)30-24-15-25(33)27(23-14-21(42)13-19-7-4-5-9-22(19)23)28(34)29(24)37-31(38-30)44-16-20-8-6-10-39(20)2/h3-5,7,9,13-15,20,42H,1,6,8,10-12,16-18H2,2H3/t20-/m0/s1
• InChIKey: GVXDGKJJYRXBNM-FQEVSTJZSA-N
• XLogP: 5.89
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.08
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one (CID 164879123) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC(F)(F)C1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one?

The InChIKey is GVXDGKJJYRXBNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H31ClF3N5O3/c1-3-26(43)40-11-12-41(18-32(35,36)17-40)30-24-15-25(33)27(23-14-21(42)13-19-7-4-5-9-22(19)23)28(34)29(24)37-31(38-30)44-16-20-8-6-10-39(20)2/h3-5,7,9,13-15,20,42H,1,6,8,10-12,16-18H2,2H3/t20-/m0/s1.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 626.08 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164879123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).