[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone

C17H26N8O — CID 95554976

IUPAC[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
SMILESCC(C)[C@@H]1CN(C(=O)c2cn[nH]c2-n2cnnn2)CCCN1CC1CC1
InChIInChI=1S/C17H26N8O/c1-12(2)15-10-24(7-3-6-23(15)9-13-4-5-13)17(26)14-8-18-20-16(14)25-11-19-21-22-25/h8,11-13,15H,3-7,9-10H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyZOGDPAMVOMYDAL-HNNXBMFYSA-N
MW358.45 g/mol
LogP0.97
Rot. Bonds5

About [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone (PubChem CID 95554976) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
PubChem CID95554976
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
SMILESCC(C)[C@@H]1CN(C(=O)c2cn[nH]c2-n2cnnn2)CCCN1CC1CC1
InChIInChI=1S/C17H26N8O/c1-12(2)15-10-24(7-3-6-23(15)9-13-4-5-13)17(26)14-8-18-20-16(14)25-11-19-21-22-25/h8,11-13,15H,3-7,9-10H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyZOGDPAMVOMYDAL-HNNXBMFYSA-N
XLogP0.97
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56877094
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95556602
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 56878865
N-ethyl-1-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 91765551
pyrrolidin-1-yl-[(1R,6S,8R)-3-[5-(tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-3-azabicyclo[4.2.0]octan-8-yl]methanone
CID 169416219
[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 95717775
5-chloro-3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95548977
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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone (CID 95554976) is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone is CC(C)[C@@H]1CN(C(=O)c2cn[nH]c2-n2cnnn2)CCCN1CC1CC1.
What is the InChIKey of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
The InChIKey is ZOGDPAMVOMYDAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N8O/c1-12(2)15-10-24(7-3-6-23(15)9-13-4-5-13)17(26)14-8-18-20-16(14)25-11-19-21-22-25/h8,11-13,15H,3-7,9-10H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone?
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 95554976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).