[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone

C22H23N3O2 — CID 118793303

IUPAC[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ocnc3c2)cc1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C22H23N3O2/c26-22(25-12-2-11-24-10-1-3-19(24)14-25)17-6-4-16(5-7-17)18-8-9-21-20(13-18)23-15-27-21/h4-9,13,15,19H,1-3,10-12,14H2/t19-/m0/s1
InChIKeyWVANPKWCISMKLR-IBGZPJMESA-N
MW361.45 g/mol
LogP3.81
Rot. Bonds2

About [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone (PubChem CID 118793303) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone
PubChem CID118793303
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ocnc3c2)cc1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C22H23N3O2/c26-22(25-12-2-11-24-10-1-3-19(24)14-25)17-6-4-16(5-7-17)18-8-9-21-20(13-18)23-15-27-21/h4-9,13,15,19H,1-3,10-12,14H2/t19-/m0/s1
InChIKeyWVANPKWCISMKLR-IBGZPJMESA-N
XLogP3.81
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone?
The IUPAC name of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone (CID 118793303) is [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone?
The canonical SMILES for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2ccc3ocnc3c2)cc1)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone?
The InChIKey is WVANPKWCISMKLR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(25-12-2-11-24-10-1-3-19(24)14-25)17-6-4-16(5-7-17)18-8-9-21-20(13-18)23-15-27-21/h4-9,13,15,19H,1-3,10-12,14H2/t19-/m0/s1.
What are the key properties of [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone?
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone has a molecular weight of 361.45 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[4-(1,3-benzoxazol-5-yl)phenyl]methanone is sourced from PubChem (CID 118793303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).