1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide

C17H29N3O2 — CID 95563335

IUPAC1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide
SMILESCC(C)[C@@H]1CN(C(=O)C2(C(N)=O)CC2)CCCN1CC1CC1
InChIInChI=1S/C17H29N3O2/c1-12(2)14-11-20(16(22)17(6-7-17)15(18)21)9-3-8-19(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3,(H2,18,21)/t14-/m0/s1
InChIKeyQQUNDQACDZFZRZ-AWEZNQCLSA-N
MW307.44 g/mol
LogP1.22
Rot. Bonds5

About 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide

1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide (PubChem CID 95563335) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide
PubChem CID95563335
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide
SMILESCC(C)[C@@H]1CN(C(=O)C2(C(N)=O)CC2)CCCN1CC1CC1
InChIInChI=1S/C17H29N3O2/c1-12(2)14-11-20(16(22)17(6-7-17)15(18)21)9-3-8-19(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3,(H2,18,21)/t14-/m0/s1
InChIKeyQQUNDQACDZFZRZ-AWEZNQCLSA-N
XLogP1.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide (CID 95563335) is 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide is CC(C)[C@@H]1CN(C(=O)C2(C(N)=O)CC2)CCCN1CC1CC1.
What is the InChIKey of 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is QQUNDQACDZFZRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-12(2)14-11-20(16(22)17(6-7-17)15(18)21)9-3-8-19(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3,(H2,18,21)/t14-/m0/s1.
What are the key properties of 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide?
1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95563335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).