8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide

C27H26BrN5O3 — CID 66713863

IUPAC8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(Br)cc3OC)nc1-2
InChIInChI=1S/C27H26BrN5O3/c1-4-15-7-6-8-16(5-2)22(15)31-26(34)25-19-11-9-17-14-29-27(32-23(17)24(19)33-36-25)30-20-12-10-18(28)13-21(20)35-3/h6-8,10,12-14H,4-5,9,11H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyASNOQXUYCURQGT-UHFFFAOYSA-N
MW548.44 g/mol
LogP6.12
Rot. Bonds7

About 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide

8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide (PubChem CID 66713863) has the molecular formula C27H26BrN5O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
PubChem CID66713863
Molecular FormulaC27H26BrN5O3
Molecular Weight548.44 g/mol
Exact Mass547.12
IUPAC Name8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(Br)cc3OC)nc1-2
InChIInChI=1S/C27H26BrN5O3/c1-4-15-7-6-8-16(5-2)22(15)31-26(34)25-19-11-9-17-14-29-27(32-23(17)24(19)33-36-25)30-20-12-10-18(28)13-21(20)35-3/h6-8,10,12-14H,4-5,9,11H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyASNOQXUYCURQGT-UHFFFAOYSA-N
XLogP6.12
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56645224
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56645023
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
CID 160822913
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(oxan-4-ylamino)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44556165
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxylate
CID 159527857
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555519
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
CID 46917860
4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
CID 161192823
2-(2,4-dimethoxyanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267735
N-(2,6-diethylphenyl)-3-[2-(2-methoxyanilino)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 66558169
[5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353066

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The IUPAC name of 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide (CID 66713863) is 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1onc2c1CCc1cnc(Nc3ccc(Br)cc3OC)nc1-2.
What is the InChIKey of 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
The InChIKey is ASNOQXUYCURQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O3/c1-4-15-7-6-8-16(5-2)22(15)31-26(34)25-19-11-9-17-14-29-27(32-23(17)24(19)33-36-25)30-20-12-10-18(28)13-21(20)35-3/h6-8,10,12-14H,4-5,9,11H2,1-3H3,(H,31,34)(H,29,30,32).
What are the key properties of 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide?
8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide has a molecular weight of 548.44 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-methoxyanilino)-N-(2,6-diethylphenyl)-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide is sourced from PubChem (CID 66713863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).