tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one

C34H42Cl2F2N8O5 — CID 161286310

IUPACtert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=c1[nH]cnc2c(F)cc(Cl)cc12
InChIInChI=1S/C17H20ClFN4O2.C9H18N2O2.C8H4ClFN2O/c1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-12-8-11(18)9-13(19)14(12)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3H,(H,11,12,13)
InChIKeyVFTPCITXLPNWFY-UHFFFAOYSA-N
MW751.66 g/mol
LogP6.02
Rot. Bonds1

About tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one

tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one (PubChem CID 161286310) has the molecular formula C34H42Cl2F2N8O5 and a molecular weight of 751.66 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one
PubChem CID161286310
Molecular FormulaC34H42Cl2F2N8O5
Molecular Weight751.66 g/mol
Exact Mass750.26
IUPAC Nametert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=c1[nH]cnc2c(F)cc(Cl)cc12
InChIInChI=1S/C17H20ClFN4O2.C9H18N2O2.C8H4ClFN2O/c1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-12-8-11(18)9-13(19)14(12)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3H,(H,11,12,13)
InChIKeyVFTPCITXLPNWFY-UHFFFAOYSA-N
XLogP6.02
TPSA145.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.66
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

N1-[4-chloro-2-(2-chloro benzyol)phenyl]-2-[4-(4-quinazolinyl)piperazino)acetamide
CID 25030791
4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 58711824
Ethyl 4-[4-[6-chloro-4-(dimethylamino)quinazolin-2-yl]-3-fluorobenzoyl]piperazine-1-carboxylate
CID 58711826
Tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715481
6-chloro-4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 66763074
N-[1-(6-chloroquinazolin-4-yl)piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67267455
tert-butyl (3S,4S)-3-[(8-carbamoylquinazolin-4-yl)amino]-4-(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)piperidine-1-carboxylate
CID 68041747
2,3-dichloro-N-[1-(8-fluoroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 68879740
2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 69102113
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 71180519
2-[(6-chloro-2-pyridin-3-ylquinazolin-4-yl)amino]-N-(2-fluoroethyl)benzamide
CID 89347946
Tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 89755600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one?
The IUPAC name of tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one (CID 161286310) is tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one?
The canonical SMILES for tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=c1[nH]cnc2c(F)cc(Cl)cc12.
What is the InChIKey of tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one?
The InChIKey is VFTPCITXLPNWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2.C9H18N2O2.C8H4ClFN2O/c1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-12-8-11(18)9-13(19)14(12)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3H,(H,11,12,13).
What are the key properties of tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one?
tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one has a molecular weight of 751.66 g/mol, XLogP of 6.02, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-8-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 161286310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).