(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine

C12H15NO — CID 162399147

IUPAC(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESc1ccc2c(c1)COC[C@@H]1CCCN21
InChIInChI=1S/C12H15NO/c1-2-6-12-10(4-1)8-14-9-11-5-3-7-13(11)12/h1-2,4,6,11H,3,5,7-9H2/t11-/m0/s1
InChIKeyXXKNOVMJLHDNKH-NSHDSACASA-N
MW189.26 g/mol
LogP2.19
Rot. Bonds

About (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine

(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 162399147) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID162399147
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESc1ccc2c(c1)COC[C@@H]1CCCN21
InChIInChI=1S/C12H15NO/c1-2-6-12-10(4-1)8-14-9-11-5-3-7-13(11)12/h1-2,4,6,11H,3,5,7-9H2/t11-/m0/s1
InChIKeyXXKNOVMJLHDNKH-NSHDSACASA-N
XLogP2.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine
CID 13380222
1,3,3a,4-tetrahydro-[1,3]oxazolo[3,4-a]indole
CID 91019399
2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
CID 84672460
4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine
CID 135023706
5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851045
5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
CID 10488339
4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 135044505
3-(3,4-dihydro-2H-quinolin-1-yl)cyclopentan-1-amine
CID 79464524
4-cyclopentyl-2,3-dihydro-1H-quinoxaline
CID 71683750
6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
CID 117015597
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312

Frequently Asked Questions

What is the IUPAC name of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine (CID 162399147) is (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine is c1ccc2c(c1)COC[C@@H]1CCCN21.
What is the InChIKey of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is XXKNOVMJLHDNKH-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO/c1-2-6-12-10(4-1)8-14-9-11-5-3-7-13(11)12/h1-2,4,6,11H,3,5,7-9H2/t11-/m0/s1.
What are the key properties of (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine?
(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 189.26 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 162399147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).