[(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

C15H23N5O — CID 118394172

IUPAC[(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
SMILESO=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CCNCC[C@H]2C1
InChIInChI=1S/C15H23N5O/c21-15(10-1-2-13-14(7-10)18-19-17-13)20-8-11-3-5-16-6-4-12(11)9-20/h10-12,16H,1-9H2,(H,17,18,19)/t10?,11-,12+
InChIKeyYROFPTVPGAXBAK-YOGCLGLASA-N
MW289.38 g/mol
LogP0.37
Rot. Bonds1

About [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

[(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (PubChem CID 118394172) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
PubChem CID118394172
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name[(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
SMILESO=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CCNCC[C@H]2C1
InChIInChI=1S/C15H23N5O/c21-15(10-1-2-13-14(7-10)18-19-17-13)20-8-11-3-5-16-6-4-12(11)9-20/h10-12,16H,1-9H2,(H,17,18,19)/t10?,11-,12+
InChIKeyYROFPTVPGAXBAK-YOGCLGLASA-N
XLogP0.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
The IUPAC name of [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (CID 118394172) is [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is O=C(C1CCc2n[nH]nc2C1)N1C[C@H]2CCNCC[C@H]2C1.
What is the InChIKey of [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
The InChIKey is YROFPTVPGAXBAK-YOGCLGLASA-N. The full InChI is InChI=1S/C15H23N5O/c21-15(10-1-2-13-14(7-10)18-19-17-13)20-8-11-3-5-16-6-4-12(11)9-20/h10-12,16H,1-9H2,(H,17,18,19)/t10?,11-,12+.
What are the key properties of [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
[(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 118394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).