2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone

C20H27N3O2 — CID 95509772

IUPAC2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCC(C)[C@@H]1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1
InChIInChI=1S/C20H27N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-15-8-9-15)20(24)19-16-6-3-4-7-17(16)21-25-19/h3-4,6-7,14-15,18H,5,8-13H2,1-2H3/t18-/m0/s1
InChIKeyAEWGBISRRLOPBY-SFHVURJKSA-N
MW341.46 g/mol
LogP3.41
Rot. Bonds4

About 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone

2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone (PubChem CID 95509772) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
PubChem CID95509772
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCC(C)[C@@H]1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1
InChIInChI=1S/C20H27N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-15-8-9-15)20(24)19-16-6-3-4-7-17(16)21-25-19/h3-4,6-7,14-15,18H,5,8-13H2,1-2H3/t18-/m0/s1
InChIKeyAEWGBISRRLOPBY-SFHVURJKSA-N
XLogP3.41
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 56871321
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone
CID 95557861
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56877094

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone (CID 95509772) is 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone is CC(C)[C@@H]1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1.
What is the InChIKey of 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The InChIKey is AEWGBISRRLOPBY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(2)18-13-23(11-5-10-22(18)12-15-8-9-15)20(24)19-16-6-3-4-7-17(16)21-25-19/h3-4,6-7,14-15,18H,5,8-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).