[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone

C19H26N2O — CID 95157079

IUPAC[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
SMILESO=C([C@H]1CCCc2ccccc21)N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C19H26N2O/c22-19(18-10-3-7-15-6-1-2-9-17(15)18)21-13-5-12-20-11-4-8-16(20)14-21/h1-2,6,9,16,18H,3-5,7-8,10-14H2/t16-,18+/m1/s1
InChIKeyWOKFBZXQLBMJOX-AEFFLSMTSA-N
MW298.43 g/mol
LogP2.80
Rot. Bonds1

About [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone

[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone (PubChem CID 95157079) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone.

Molecular Properties

Compound Name[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
PubChem CID95157079
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
SMILESO=C([C@H]1CCCc2ccccc21)N1CCCN2CCC[C@@H]2C1
InChIInChI=1S/C19H26N2O/c22-19(18-10-3-7-15-6-1-2-9-17(15)18)21-13-5-12-20-11-4-8-16(20)14-21/h1-2,6,9,16,18H,3-5,7-8,10-14H2/t16-,18+/m1/s1
InChIKeyWOKFBZXQLBMJOX-AEFFLSMTSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone with MolForge

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Related Compounds

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CID 119934524
3-[(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]piperidin-3-yl]propanoic acid
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(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
The IUPAC name of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone (CID 95157079) is [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone.
What is the SMILES notation for [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
The canonical SMILES for [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone is O=C([C@H]1CCCc2ccccc21)N1CCCN2CCC[C@@H]2C1.
What is the InChIKey of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
The InChIKey is WOKFBZXQLBMJOX-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H26N2O/c22-19(18-10-3-7-15-6-1-2-9-17(15)18)21-13-5-12-20-11-4-8-16(20)14-21/h1-2,6,9,16,18H,3-5,7-8,10-14H2/t16-,18+/m1/s1.
What are the key properties of [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone has a molecular weight of 298.43 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone is sourced from PubChem (CID 95157079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).