pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone

C10H17N3O — CID 91902391

IUPACpyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
SMILESO=C(C1=NCCCCN1)N1CCCC1
InChIInChI=1S/C10H17N3O/c14-10(13-7-3-4-8-13)9-11-5-1-2-6-12-9/h1-8H2,(H,11,12)
InChIKeyVSGOLROBAOGBBI-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.39
Rot. Bonds1

About pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone

pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone (PubChem CID 91902391) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
PubChem CID91902391
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Namepyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
SMILESO=C(C1=NCCCCN1)N1CCCC1
InChIInChI=1S/C10H17N3O/c14-10(13-7-3-4-8-13)9-11-5-1-2-6-12-9/h1-8H2,(H,11,12)
InChIKeyVSGOLROBAOGBBI-UHFFFAOYSA-N
XLogP0.39
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
CID 91902394
(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
CID 91902392
N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902345
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902407
bis(copper(1+));bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);dichloride
CID 139181305
N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902331
4,5-dihydro-1H-imidazole-2-carboxamide
CID 1382042
N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902311
2-chloro-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 174892861
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanone
CID 130650648

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The IUPAC name of pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone (CID 91902391) is pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone.
What is the SMILES notation for pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The canonical SMILES for pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone is O=C(C1=NCCCCN1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The InChIKey is VSGOLROBAOGBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c14-10(13-7-3-4-8-13)9-11-5-1-2-6-12-9/h1-8H2,(H,11,12).
What are the key properties of pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone has a molecular weight of 195.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone is sourced from PubChem (CID 91902391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).