[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C17H27N3O2 — CID 56880180

IUPAC[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCCN(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C17H27N3O2/c1-12(2)15-10-20(17(21)16-13(3)18-11-22-16)8-4-7-19(15)9-14-5-6-14/h11-12,14-15H,4-10H2,1-3H3
InChIKeySJVKENHUJCAMSZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.57
Rot. Bonds4

About [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 56880180) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID56880180
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCCN(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C17H27N3O2/c1-12(2)15-10-20(17(21)16-13(3)18-11-22-16)8-4-7-19(15)9-14-5-6-14/h11-12,14-15H,4-10H2,1-3H3
InChIKeySJVKENHUJCAMSZ-UHFFFAOYSA-N
XLogP2.57
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 56880180) is [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCCN(CC2CC2)C(C(C)C)C1.
What is the InChIKey of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is SJVKENHUJCAMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(2)15-10-20(17(21)16-13(3)18-11-22-16)8-4-7-19(15)9-14-5-6-14/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 305.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 56880180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).