1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea

C26H24Cl3N3O2 — CID 11306892

IUPAC1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)Nc4c(Cl)cccc4Cl)c3CC[C@@H]21
InChIInChI=1S/C26H24Cl3N3O2/c1-32-11-10-14-12-20(29)23(33)13-17(14)24-16-4-2-7-21(15(16)8-9-22(24)32)30-26(34)31-25-18(27)5-3-6-19(25)28/h2-7,12-13,22,24,33H,8-11H2,1H3,(H2,30,31,34)/t22-,24+/m0/s1
InChIKeySVNHWLZUROYKTP-LADGPHEKSA-N
MW516.86 g/mol
LogP6.93
Rot. Bonds2

About 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea

1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea (PubChem CID 11306892) has the molecular formula C26H24Cl3N3O2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea
PubChem CID11306892
Molecular FormulaC26H24Cl3N3O2
Molecular Weight516.86 g/mol
Exact Mass515.09
IUPAC Name1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)Nc4c(Cl)cccc4Cl)c3CC[C@@H]21
InChIInChI=1S/C26H24Cl3N3O2/c1-32-11-10-14-12-20(29)23(33)13-17(14)24-16-4-2-7-21(15(16)8-9-22(24)32)30-26(34)31-25-18(27)5-3-6-19(25)28/h2-7,12-13,22,24,33H,8-11H2,1H3,(H2,30,31,34)/t22-,24+/m0/s1
InChIKeySVNHWLZUROYKTP-LADGPHEKSA-N
XLogP6.93
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea with MolForge

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Related Compounds

1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-(2,6-dichlorophenyl)urea
CID 46231709
(6aS,13bS)-11-chloro-4-[4-(dimethylamino)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232067
1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
CID 11223303
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]cyclopropanecarboxamide
CID 11315462
ethyl N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]carbamate
CID 11486421
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]pyrrolidin-2-one
CID 46231848
(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231768
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]cyclopropanecarboxamide
CID 46231769
1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-ethylurea
CID 46231772
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]propanamide
CID 46231833
1-(2-Chloro-7-hydroxynaphthalen-1-yl)-3-(3-phenylphenyl)urea
CID 9886620

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea?
The IUPAC name of 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea (CID 11306892) is 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea.
What is the SMILES notation for 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea?
The canonical SMILES for 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)Nc4c(Cl)cccc4Cl)c3CC[C@@H]21.
What is the InChIKey of 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea?
The InChIKey is SVNHWLZUROYKTP-LADGPHEKSA-N. The full InChI is InChI=1S/C26H24Cl3N3O2/c1-32-11-10-14-12-20(29)23(33)13-17(14)24-16-4-2-7-21(15(16)8-9-22(24)32)30-26(34)31-25-18(27)5-3-6-19(25)28/h2-7,12-13,22,24,33H,8-11H2,1H3,(H2,30,31,34)/t22-,24+/m0/s1.
What are the key properties of 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea?
1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea has a molecular weight of 516.86 g/mol, XLogP of 6.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-(2,6-dichlorophenyl)urea is sourced from PubChem (CID 11306892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).