11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide

C20H20ClN3O2 — CID 143031243

IUPAC11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
SMILESCN1CCc2cc(Cl)c(N=O)cc2C2c3cccc(C(N)=O)c3CCC21
InChIInChI=1S/C20H20ClN3O2/c1-24-8-7-11-9-16(21)17(23-26)10-15(11)19-13-3-2-4-14(20(22)25)12(13)5-6-18(19)24/h2-4,9-10,18-19H,5-8H2,1H3,(H2,22,25)
InChIKeyHDDCCBZPONTDNW-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.77
Rot. Bonds2

About 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide

11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide (PubChem CID 143031243) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide.

Molecular Properties

Compound Name11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
PubChem CID143031243
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
SMILESCN1CCc2cc(Cl)c(N=O)cc2C2c3cccc(C(N)=O)c3CCC21
InChIInChI=1S/C20H20ClN3O2/c1-24-8-7-11-9-16(21)17(23-26)10-15(11)19-13-3-2-4-14(20(22)25)12(13)5-6-18(19)24/h2-4,9-10,18-19H,5-8H2,1H3,(H2,22,25)
InChIKeyHDDCCBZPONTDNW-UHFFFAOYSA-N
XLogP3.77
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 71026249
(6aS,13bS)-11-chloro-12-hydroxy-N,N,7-trimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11211315
11-chloro-12-hydroxy-7-methyl-N-(2-phenylethyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11155428
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295
(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 143031206
(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11474195
ethyl 12-hydroxy-7,11-dimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxylate;molecular hydrogen
CID 143031149
prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
CID 143031216
1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
CID 11466490
(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232134
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646

Frequently Asked Questions

What is the IUPAC name of 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
The IUPAC name of 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide (CID 143031243) is 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide.
What is the SMILES notation for 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
The canonical SMILES for 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide is CN1CCc2cc(Cl)c(N=O)cc2C2c3cccc(C(N)=O)c3CCC21.
What is the InChIKey of 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
The InChIKey is HDDCCBZPONTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-24-8-7-11-9-16(21)17(23-26)10-15(11)19-13-3-2-4-14(20(22)25)12(13)5-6-18(19)24/h2-4,9-10,18-19H,5-8H2,1H3,(H2,22,25).
What are the key properties of 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide?
11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-7-methyl-12-nitroso-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide is sourced from PubChem (CID 143031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).