4a,11a-dihydrobenzo[b][4,1]benzoxazepine

C13H11NO — CID 18435511

IUPAC4a,11a-dihydrobenzo[b][4,1]benzoxazepine
SMILESC1=CC2N=c3ccccc3=COC2C=C1
InChIInChI=1S/C13H11NO/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-9,12-13H
InChIKeyQBCMBIZNSNNEIU-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.94
Rot. Bonds

About 4a,11a-dihydrobenzo[b][4,1]benzoxazepine

4a,11a-dihydrobenzo[b][4,1]benzoxazepine (PubChem CID 18435511) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4a,11a-dihydrobenzo[b][4,1]benzoxazepine.

Molecular Properties

Compound Name4a,11a-dihydrobenzo[b][4,1]benzoxazepine
PubChem CID18435511
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4a,11a-dihydrobenzo[b][4,1]benzoxazepine
SMILESC1=CC2N=c3ccccc3=COC2C=C1
InChIInChI=1S/C13H11NO/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-9,12-13H
InChIKeyQBCMBIZNSNNEIU-UHFFFAOYSA-N
XLogP0.94
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2H-1-benzazepin-2-ol;hydrochloride
CID 174369269
2-methyl-2H-indole
CID 58371059
2H-3,1,2-benzoxazaphosphinine
CID 175098968
N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide
CID 123372248
9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),4,6,11,13,15,20,22-nonaene
CID 177453587
N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine
CID 146340371
cyclopenta-2,4-dien-1-yl-methyl-diphenylsilane;titanium
CID 174994654
(2S)-2-phenyl-2,3-dihydroquinoline
CID 134968714
benzo[c][1,5]benzoxazepine;hydrochloride
CID 131722018
1-chloro-4aH-benzo[c]chromene
CID 154361946
benzo[d][2,1]benzoxazepine
CID 3080684
(3Z,13Z)-2,5,12,15-tetrazatricyclo[14.4.0.06,11]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 5377570

Frequently Asked Questions

What is the IUPAC name of 4a,11a-dihydrobenzo[b][4,1]benzoxazepine?
The IUPAC name of 4a,11a-dihydrobenzo[b][4,1]benzoxazepine (CID 18435511) is 4a,11a-dihydrobenzo[b][4,1]benzoxazepine.
What is the SMILES notation for 4a,11a-dihydrobenzo[b][4,1]benzoxazepine?
The canonical SMILES for 4a,11a-dihydrobenzo[b][4,1]benzoxazepine is C1=CC2N=c3ccccc3=COC2C=C1.
What is the InChIKey of 4a,11a-dihydrobenzo[b][4,1]benzoxazepine?
The InChIKey is QBCMBIZNSNNEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-9,12-13H.
What are the key properties of 4a,11a-dihydrobenzo[b][4,1]benzoxazepine?
4a,11a-dihydrobenzo[b][4,1]benzoxazepine has a molecular weight of 197.24 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,11a-dihydrobenzo[b][4,1]benzoxazepine is sourced from PubChem (CID 18435511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).