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

C22H26ClN3O2 — CID 46231772

IUPAC1-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-18-6-4-5-15-14(18)7-8-19-21(15)16-12-20(27)17(23)11-13(16)9-10-26(19)2/h4-6,11-12,19,21,27H,3,7-10H2,1-2H3,(H2,24,25,28)/t19-,21+/m0/s1
InChIKeyQGYISVLNCIERMJ-PZJWPPBQSA-N
MW399.92 g/mol
LogP4.12
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-ethylurea

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 (PubChem CID 46231772) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 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-ethylurea.

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-ethylurea
PubChem CID46231772
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
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-ethylurea
SMILESCCNC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-18-6-4-5-15-14(18)7-8-19-21(15)16-12-20(27)17(23)11-13(16)9-10-26(19)2/h4-6,11-12,19,21,27H,3,7-10H2,1-2H3,(H2,24,25,28)/t19-,21+/m0/s1
InChIKeyQGYISVLNCIERMJ-PZJWPPBQSA-N
XLogP4.12
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.12
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-ethylurea with MolForge

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Related Compounds

N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]methanesulfonamide
CID 11235174
N-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]ethanesulfonamide
CID 11452916
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
1-[2-(3,4-Dichlorophenyl)ethyl]-3-(7-hydroxynaphthalen-1-yl)urea
CID 10474580
(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
8-Chloro-3-[(E)-3-(4-dimethylamino-phenyl)-allyl]-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10071501
8-Chloro-3-[2-(4-dimethylamino-phenyl)-ethyl]-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
CID 10574176

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-ethylurea?
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-ethylurea (CID 46231772) 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-ethylurea.
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-ethylurea?
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-ethylurea is CCNC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C.
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-ethylurea?
The InChIKey is QGYISVLNCIERMJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-18-6-4-5-15-14(18)7-8-19-21(15)16-12-20(27)17(23)11-13(16)9-10-26(19)2/h4-6,11-12,19,21,27H,3,7-10H2,1-2H3,(H2,24,25,28)/t19-,21+/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-ethylurea?
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 has a molecular weight of 399.92 g/mol, XLogP of 4.12, 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-ethylurea is sourced from PubChem (CID 46231772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).