(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide

C21H26N4O3 — CID 51592004

IUPAC(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide
SMILESC[C@H](Cn1cccn1)C(=O)NC1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C21H26N4O3/c1-15(13-25-12-4-11-23-25)19(26)24-16-7-9-21(10-8-16)14-22-20(27)17-5-2-3-6-18(17)28-21/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,22,27)(H,24,26)/t15-,16?,21?/m1/s1
InChIKeyJCTCQPRCBAIMSL-IZINQKCZSA-N
MW382.46 g/mol
LogP2.14
Rot. Bonds4

About (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide

(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide (PubChem CID 51592004) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide
PubChem CID51592004
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide
SMILESC[C@H](Cn1cccn1)C(=O)NC1CCC2(CC1)CNC(=O)c1ccccc1O2
InChIInChI=1S/C21H26N4O3/c1-15(13-25-12-4-11-23-25)19(26)24-16-7-9-21(10-8-16)14-22-20(27)17-5-2-3-6-18(17)28-21/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,22,27)(H,24,26)/t15-,16?,21?/m1/s1
InChIKeyJCTCQPRCBAIMSL-IZINQKCZSA-N
XLogP2.14
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide?
The IUPAC name of (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide (CID 51592004) is (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide?
The canonical SMILES for (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide is C[C@H](Cn1cccn1)C(=O)NC1CCC2(CC1)CNC(=O)c1ccccc1O2.
What is the InChIKey of (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide?
The InChIKey is JCTCQPRCBAIMSL-IZINQKCZSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(13-25-12-4-11-23-25)19(26)24-16-7-9-21(10-8-16)14-22-20(27)17-5-2-3-6-18(17)28-21/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,22,27)(H,24,26)/t15-,16?,21?/m1/s1.
What are the key properties of (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide?
(2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide has a molecular weight of 382.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 51592004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).