4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

C30H31Cl2FN4O — CID 171102292

IUPAC4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
SMILESCN1CCC[C@H]1COc1nc(N2CCCCCC2)c2cc(Cl)c(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C30H31Cl2FN4O/c1-36-14-8-11-20(36)18-38-30-34-28-22(29(35-30)37-15-4-2-3-5-16-37)17-24(32)26(27(28)33)21-12-6-9-19-10-7-13-23(31)25(19)21/h6-7,9-10,12-13,17,20H,2-5,8,11,14-16,18H2,1H3/t20-/m0/s1
InChIKeyIBZSICPWHWQANP-FQEVSTJZSA-N
MW553.51 g/mol
LogP7.75
Rot. Bonds5

About 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline

4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (PubChem CID 171102292) has the molecular formula C30H31Cl2FN4O and a molecular weight of 553.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
PubChem CID171102292
Molecular FormulaC30H31Cl2FN4O
Molecular Weight553.51 g/mol
Exact Mass552.19
IUPAC Name4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
SMILESCN1CCC[C@H]1COc1nc(N2CCCCCC2)c2cc(Cl)c(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C30H31Cl2FN4O/c1-36-14-8-11-20(36)18-38-30-34-28-22(29(35-30)37-15-4-2-3-5-16-37)17-24(32)26(27(28)33)21-12-6-9-19-10-7-13-23(31)25(19)21/h6-7,9-10,12-13,17,20H,2-5,8,11,14-16,18H2,1H3/t20-/m0/s1
InChIKeyIBZSICPWHWQANP-FQEVSTJZSA-N
XLogP7.75
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 166063652
4-[6-chloro-4-(1,5-diazocan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103063
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123914
5-chloro-4-[6-chloro-4-(2,7-diazaspiro[3.4]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 166929326
6-chloro-8-fluoro-7-(3-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylquinazoline
CID 174215282
6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline
CID 174165219
4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164879011
1-[4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167139999
tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 166929117
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(2-fluoro-6-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123845

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The IUPAC name of 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline (CID 171102292) is 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline.
What is the SMILES notation for 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The canonical SMILES for 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is CN1CCC[C@H]1COc1nc(N2CCCCCC2)c2cc(Cl)c(-c3cccc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
The InChIKey is IBZSICPWHWQANP-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O/c1-36-14-8-11-20(36)18-38-30-34-28-22(29(35-30)37-15-4-2-3-5-16-37)17-24(32)26(27(28)33)21-12-6-9-19-10-7-13-23(31)25(19)21/h6-7,9-10,12-13,17,20H,2-5,8,11,14-16,18H2,1H3/t20-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline?
4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline has a molecular weight of 553.51 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline is sourced from PubChem (CID 171102292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).