[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone

C27H33N5O2 — CID 42398221

IUPAC[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(Cc1ccc2c(c1)CN(C(=O)c1cccc(N(C)C)c1)CCO2)Cc1cc(C2CC2)n[nH]1
InChIInChI=1S/C27H33N5O2/c1-30(2)24-6-4-5-21(14-24)27(33)32-11-12-34-26-10-7-19(13-22(26)17-32)16-31(3)18-23-15-25(29-28-23)20-8-9-20/h4-7,10,13-15,20H,8-9,11-12,16-18H2,1-3H3,(H,28,29)
InChIKeyBTHBEUHEVMTWIG-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.02
Rot. Bonds7

About [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone

[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 42398221) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID42398221
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(Cc1ccc2c(c1)CN(C(=O)c1cccc(N(C)C)c1)CCO2)Cc1cc(C2CC2)n[nH]1
InChIInChI=1S/C27H33N5O2/c1-30(2)24-6-4-5-21(14-24)27(33)32-11-12-34-26-10-7-19(13-22(26)17-32)16-31(3)18-23-15-25(29-28-23)20-8-9-20/h4-7,10,13-15,20H,8-9,11-12,16-18H2,1-3H3,(H,28,29)
InChIKeyBTHBEUHEVMTWIG-UHFFFAOYSA-N
XLogP4.02
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone with MolForge

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Related Compounds

[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone
CID 125168127
N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 46390197
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 122279371
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50966519
[3-(dimethylamino)phenyl]-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)methanone
CID 122176041
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051
3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol
CID 77092545
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947

Frequently Asked Questions

What is the IUPAC name of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone (CID 42398221) is [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone is CN(Cc1ccc2c(c1)CN(C(=O)c1cccc(N(C)C)c1)CCO2)Cc1cc(C2CC2)n[nH]1.
What is the InChIKey of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is BTHBEUHEVMTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-30(2)24-6-4-5-21(14-24)27(33)32-11-12-34-26-10-7-19(13-22(26)17-32)16-31(3)18-23-15-25(29-28-23)20-8-9-20/h4-7,10,13-15,20H,8-9,11-12,16-18H2,1-3H3,(H,28,29).
What are the key properties of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone?
[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 42398221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).