tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol

C38H34ClF2N5O4 — CID 158250863

IUPACtert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.Oc1ccccc1-c1nc(Cl)c2cc(F)ccc2n1
InChIInChI=1S/C24H26FN3O3.C14H8ClFN2O/c1-24(2,3)31-23(30)26-16-10-8-14(12-16)21-18-13-15(25)9-11-19(18)27-22(28-21)17-6-4-5-7-20(17)29;15-13-10-7-8(16)5-6-11(10)17-14(18-13)9-3-1-2-4-12(9)19/h4-7,9,11,13-14,16,29H,8,10,12H2,1-3H3,(H,26,30);1-7,19H/t14?,16-;/m1./s1
InChIKeyGGRVOQVWPDCDPG-BXWZNKKMSA-N
MW698.17 g/mol
LogP9.10
Rot. Bonds4

About tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol

tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol (PubChem CID 158250863) has the molecular formula C38H34ClF2N5O4 and a molecular weight of 698.17 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol
PubChem CID158250863
Molecular FormulaC38H34ClF2N5O4
Molecular Weight698.17 g/mol
Exact Mass697.23
IUPAC Nametert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.Oc1ccccc1-c1nc(Cl)c2cc(F)ccc2n1
InChIInChI=1S/C24H26FN3O3.C14H8ClFN2O/c1-24(2,3)31-23(30)26-16-10-8-14(12-16)21-18-13-15(25)9-11-19(18)27-22(28-21)17-6-4-5-7-20(17)29;15-13-10-7-8(16)5-6-11(10)17-14(18-13)9-3-1-2-4-12(9)19/h4-7,9,11,13-14,16,29H,8,10,12H2,1-3H3,(H,26,30);1-7,19H/t14?,16-;/m1./s1
InChIKeyGGRVOQVWPDCDPG-BXWZNKKMSA-N
XLogP9.10
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol with MolForge

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Related Compounds

tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
CID 178017165
tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395576
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol
CID 161198155
1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 135984599
tert-butyl N-[(3R)-6-fluoro-2-oxo-1-(1-phenylethylidene)-3,4-dihydroquinolin-1-ium-3-yl]carbamate
CID 178034380
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 136658391
oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 143198649
tert-butyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclopentyl]carbamate
CID 107849928
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol?
The IUPAC name of tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol (CID 158250863) is tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol.
What is the SMILES notation for tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol?
The canonical SMILES for tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol is CC(C)(C)OC(=O)N[C@@H]1CCC(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.Oc1ccccc1-c1nc(Cl)c2cc(F)ccc2n1.
What is the InChIKey of tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol?
The InChIKey is GGRVOQVWPDCDPG-BXWZNKKMSA-N. The full InChI is InChI=1S/C24H26FN3O3.C14H8ClFN2O/c1-24(2,3)31-23(30)26-16-10-8-14(12-16)21-18-13-15(25)9-11-19(18)27-22(28-21)17-6-4-5-7-20(17)29;15-13-10-7-8(16)5-6-11(10)17-14(18-13)9-3-1-2-4-12(9)19/h4-7,9,11,13-14,16,29H,8,10,12H2,1-3H3,(H,26,30);1-7,19H/t14?,16-;/m1./s1.
What are the key properties of tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol?
tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol has a molecular weight of 698.17 g/mol, XLogP of 9.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol is sourced from PubChem (CID 158250863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).