N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

C14H21N3O2 — CID 99827132

IUPACN-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESC#C[C@@H](C)NC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C14H21N3O2/c1-3-11(2)15-14(19)17-8-4-7-16(9-10-17)13(18)12-5-6-12/h1,11-12H,4-10H2,2H3,(H,15,19)/t11-/m1/s1
InChIKeyFLHNHRNLILFKRH-LLVKDONJSA-N
MW263.34 g/mol
LogP0.66
Rot. Bonds2

About N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide

N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 99827132) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
PubChem CID99827132
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
SMILESC#C[C@@H](C)NC(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C14H21N3O2/c1-3-11(2)15-14(19)17-8-4-7-16(9-10-17)13(18)12-5-6-12/h1,11-12H,4-10H2,2H3,(H,15,19)/t11-/m1/s1
InChIKeyFLHNHRNLILFKRH-LLVKDONJSA-N
XLogP0.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropanecarbonyl)-N-pent-4-en-2-yl-1,4-diazepane-1-carboxamide
CID 91661763
N-[1-(4-chlorophenyl)ethyl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 86802689
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
4-(cyclopropanecarbonyl)-N-[(1S)-1-pyridin-4-ylethyl]-1,4-diazepane-1-carboxamide
CID 99596800
N-propan-2-yl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109144455
4-(cyclopropanecarbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811347
4-(cyclopropanecarbonyl)-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 99626790
but-2-yne;cyclopropyl(pyrrolidin-1-yl)methanone
CID 170583194
N-(1-cyanoethyl)piperidine-1-carboxamide
CID 79155449
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
4-(3-methylpiperidine-1-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113005850
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide (CID 99827132) is N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is C#C[C@@H](C)NC(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FLHNHRNLILFKRH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-11(2)15-14(19)17-8-4-7-16(9-10-17)13(18)12-5-6-12/h1,11-12H,4-10H2,2H3,(H,15,19)/t11-/m1/s1.
What are the key properties of N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide?
N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 99827132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).