(6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine

C19H21NO — CID 56977748

IUPAC(6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine
SMILESCOC1=CC2C(=CCN[C@H]3CCc4ccccc4[C@@H]23)C=C1
InChIInChI=1S/C19H21NO/c1-21-15-8-6-14-10-11-20-18-9-7-13-4-2-3-5-16(13)19(18)17(14)12-15/h2-6,8,10,12,17-20H,7,9,11H2,1H3/t17?,18-,19-/m0/s1
InChIKeyOBDXEPGXKKWZIR-MNNMKWMVSA-N
MW279.38 g/mol
LogP3.33
Rot. Bonds1

About (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine

(6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine (PubChem CID 56977748) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine.

Molecular Properties

Compound Name(6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine
PubChem CID56977748
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine
SMILESCOC1=CC2C(=CCN[C@H]3CCc4ccccc4[C@@H]23)C=C1
InChIInChI=1S/C19H21NO/c1-21-15-8-6-14-10-11-20-18-9-7-13-4-2-3-5-16(13)19(18)17(14)12-15/h2-6,8,10,12,17-20H,7,9,11H2,1H3/t17?,18-,19-/m0/s1
InChIKeyOBDXEPGXKKWZIR-MNNMKWMVSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine?
The IUPAC name of (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine (CID 56977748) is (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine.
What is the SMILES notation for (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine?
The canonical SMILES for (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine is COC1=CC2C(=CCN[C@H]3CCc4ccccc4[C@@H]23)C=C1.
What is the InChIKey of (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine?
The InChIKey is OBDXEPGXKKWZIR-MNNMKWMVSA-N. The full InChI is InChI=1S/C19H21NO/c1-21-15-8-6-14-10-11-20-18-9-7-13-4-2-3-5-16(13)19(18)17(14)12-15/h2-6,8,10,12,17-20H,7,9,11H2,1H3/t17?,18-,19-/m0/s1.
What are the key properties of (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine?
(6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine has a molecular weight of 279.38 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bR)-12-methoxy-6,6a,7,8,13a,13b-hexahydro-5H-naphtho[1,2-a][3]benzazepine is sourced from PubChem (CID 56977748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).