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

C22H26ClN3O2 — CID 11223303

IUPAC1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-15-5-6-16-13(10-15)4-7-19-21(16)17-12-20(27)18(23)11-14(17)8-9-26(19)2/h5-6,10-12,19,21,27H,3-4,7-9H2,1-2H3,(H2,24,25,28)/t19-,21+/m0/s1
InChIKeyVOTBDUBBSJTEPA-PZJWPPBQSA-N
MW399.92 g/mol
LogP4.12
Rot. Bonds2

About 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

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 (PubChem CID 11223303) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
PubChem CID11223303
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name1-[(6aS,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-15-5-6-16-13(10-15)4-7-19-21(16)17-12-20(27)18(23)11-14(17)8-9-26(19)2/h5-6,10-12,19,21,27H,3-4,7-9H2,1-2H3,(H2,24,25,28)/t19-,21+/m0/s1
InChIKeyVOTBDUBBSJTEPA-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,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C.
What is the InChIKey of 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?
The InChIKey is VOTBDUBBSJTEPA-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-24-22(28)25-15-5-6-16-13(10-15)4-7-19-21(16)17-12-20(27)18(23)11-14(17)8-9-26(19)2/h5-6,10-12,19,21,27H,3-4,7-9H2,1-2H3,(H2,24,25,28)/t19-,21+/m0/s1.
What are the key properties of 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?
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 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,13bR)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-3-yl]-3-ethylurea is sourced from PubChem (CID 11223303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).