(6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine

C14H12BrNO — CID 53492879

IUPAC(6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine
SMILESC[C@@H]1Nc2ccccc2Oc2c(Br)cccc21
InChIInChI=1S/C14H12BrNO/c1-9-10-5-4-6-11(15)14(10)17-13-8-3-2-7-12(13)16-9/h2-9,16H,1H3/t9-/m0/s1
InChIKeyYOIJUSCZFFHNSQ-VIFPVBQESA-N
MW290.16 g/mol
LogP4.73
Rot. Bonds

About (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine

(6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine (PubChem CID 53492879) has the molecular formula C14H12BrNO and a molecular weight of 290.16 g/mol. Its IUPAC name is (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name(6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine
PubChem CID53492879
Molecular FormulaC14H12BrNO
Molecular Weight290.16 g/mol
Exact Mass289.01
IUPAC Name(6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine
SMILESC[C@@H]1Nc2ccccc2Oc2c(Br)cccc21
InChIInChI=1S/C14H12BrNO/c1-9-10-5-4-6-11(15)14(10)17-13-8-3-2-7-12(13)16-9/h2-9,16H,1H3/t9-/m0/s1
InChIKeyYOIJUSCZFFHNSQ-VIFPVBQESA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine with MolForge

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Related Compounds

3-(2-bromophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837271
1,5-dibromo-9-methyl-9-phenylxanthene
CID 126567870
6-bromo-4b,10,10a,11-tetrahydroindeno[1,2-b][1,4]benzoxazine
CID 114287304
6-bromo-10H-phenoxazin-1-amine
CID 122470281
6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine
CID 23342646
8-bromo-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 71295703
6-methyl-6,11-dihydro-5H-benzo[c][1]benzazepine
CID 59778295
8-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-2,4-dimethyl-4H-chromene-3-carboxamide
CID 146561803
5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
CID 166821525
8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115094992
8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79017783
(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 147653864

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The IUPAC name of (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine (CID 53492879) is (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The canonical SMILES for (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine is C[C@@H]1Nc2ccccc2Oc2c(Br)cccc21.
What is the InChIKey of (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The InChIKey is YOIJUSCZFFHNSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12BrNO/c1-9-10-5-4-6-11(15)14(10)17-13-8-3-2-7-12(13)16-9/h2-9,16H,1H3/t9-/m0/s1.
What are the key properties of (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
(6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine has a molecular weight of 290.16 g/mol, XLogP of 4.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-methyl-5,6-dihydrobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 53492879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).