N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide

C22H27BrN4O2 — CID 67617085

IUPACN-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide
SMILESCC(=O)NCc1nc2c(c(N3CCOc4ccc(Br)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C22H27BrN4O2/c1-14(28)24-12-20-25-18-6-7-22(2,3)11-17(18)21(26-20)27-8-9-29-19-5-4-16(23)10-15(19)13-27/h4-5,10H,6-9,11-13H2,1-3H3,(H,24,28)
InChIKeyLHERRCUJFHHRBC-UHFFFAOYSA-N
MW459.39 g/mol
LogP3.79
Rot. Bonds3

About N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide

N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide (PubChem CID 67617085) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide
PubChem CID67617085
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC NameN-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide
SMILESCC(=O)NCc1nc2c(c(N3CCOc4ccc(Br)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C22H27BrN4O2/c1-14(28)24-12-20-25-18-6-7-22(2,3)11-17(18)21(26-20)27-8-9-29-19-5-4-16(23)10-15(19)13-27/h4-5,10H,6-9,11-13H2,1-3H3,(H,24,28)
InChIKeyLHERRCUJFHHRBC-UHFFFAOYSA-N
XLogP3.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-[(5-Bromo-2-methoxyphenyl)methyl]-4-[(4-methylphenyl)amino]quinazoline-2-carboxamide
CID 53020322
10-[(5-Bromo-2-methoxyphenyl)methylamino]-2-pyrimidin-4-yl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-4-one
CID 44159734
4-(2,6,6-Trimethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-ylboronic acid
CID 66820018
[4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]methanol
CID 67609034
[4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]methyl acetate
CID 67609722
7-Bromo-4-[2-(chloromethyl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 67617951
[4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-5-isopropyl-6-methylpyrimidin-2-yl]methanol
CID 67653548
2-(4-bromophenoxy)-N-[2-(1,4-diazepan-1-yl)-4-methylquinazolin-6-yl]acetamide
CID 69604060
2-N-[4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 69923821
2-N-[4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 69923970
2-N-[4-[[(5-bromo-2-ethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 69924607
4-(7-bromo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-5-isopropyl-6-methylpyrimidine-2-carbaldehyde
CID 86708043

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide (CID 67617085) is N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide is CC(=O)NCc1nc2c(c(N3CCOc4ccc(Br)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide?
The InChIKey is LHERRCUJFHHRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-14(28)24-12-20-25-18-6-7-22(2,3)11-17(18)21(26-20)27-8-9-29-19-5-4-16(23)10-15(19)13-27/h4-5,10H,6-9,11-13H2,1-3H3,(H,24,28).
What are the key properties of N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide?
N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide has a molecular weight of 459.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl]acetamide is sourced from PubChem (CID 67617085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).