4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C24H27FN4O — CID 42247261

IUPAC4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc2c(C)nc(N3CCC(N4CCOc5ccccc5C4)CC3)nc2cc1F
InChIInChI=1S/C24H27FN4O/c1-16-13-20-17(2)26-24(27-22(20)14-21(16)25)28-9-7-19(8-10-28)29-11-12-30-23-6-4-3-5-18(23)15-29/h3-6,13-14,19H,7-12,15H2,1-2H3
InChIKeyVMWZEXAPBQLSTR-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.25
Rot. Bonds2

About 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42247261) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42247261
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc2c(C)nc(N3CCC(N4CCOc5ccccc5C4)CC3)nc2cc1F
InChIInChI=1S/C24H27FN4O/c1-16-13-20-17(2)26-24(27-22(20)14-21(16)25)28-9-7-19(8-10-28)29-11-12-30-23-6-4-3-5-18(23)15-29/h3-6,13-14,19H,7-12,15H2,1-2H3
InChIKeyVMWZEXAPBQLSTR-UHFFFAOYSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

4-piperidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 55159660
2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
CID 28809890
4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82014137
4-methyl-2-(4-piperidin-1-ylazepan-1-yl)quinazoline
CID 142905223
4-(5-methylpiperidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 113296932
2-[methyl-[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperidin-4-yl]amino]-1-phenylethanol
CID 126462955
4-cyclopropyl-8,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 51584750
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine
CID 63193329
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
2-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]piperidin-1-yl]-6-fluoro-4-methylquinazoline
CID 45192143
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402

Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42247261) is 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cc2c(C)nc(N3CCC(N4CCOc5ccccc5C4)CC3)nc2cc1F.
What is the InChIKey of 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VMWZEXAPBQLSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-16-13-20-17(2)26-24(27-22(20)14-21(16)25)28-9-7-19(8-10-28)29-11-12-30-23-6-4-3-5-18(23)15-29/h3-6,13-14,19H,7-12,15H2,1-2H3.
What are the key properties of 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 406.51 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42247261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).