7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C16H19ClN4O2 — CID 126430087

IUPAC7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCOc2ccc(Cl)cc2C1)c1cnn(C)c1
InChIInChI=1S/C16H19ClN4O2/c1-11(13-8-18-20(2)9-13)19-16(22)21-5-6-23-15-4-3-14(17)7-12(15)10-21/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyDJSFMXCJFQDMPK-LLVKDONJSA-N
MW334.81 g/mol
LogP2.74
Rot. Bonds2

About 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 126430087) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID126430087
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCOc2ccc(Cl)cc2C1)c1cnn(C)c1
InChIInChI=1S/C16H19ClN4O2/c1-11(13-8-18-20(2)9-13)19-16(22)21-5-6-23-15-4-3-14(17)7-12(15)10-21/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyDJSFMXCJFQDMPK-LLVKDONJSA-N
XLogP2.74
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125435352
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46994855
5-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
1-(5-chloro-2-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147188
3,4-dichloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35761538
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 90652139
3-amino-4-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110473949
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 126430087) is 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is C[C@@H](NC(=O)N1CCOc2ccc(Cl)cc2C1)c1cnn(C)c1.
What is the InChIKey of 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is DJSFMXCJFQDMPK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11(13-8-18-20(2)9-13)19-16(22)21-5-6-23-15-4-3-14(17)7-12(15)10-21/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 334.81 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 126430087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).