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

C30H33ClFN3O2 — CID 11455212

IUPAC1-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea
SMILESCCNC(=O)N(Cc1ccc(F)cc1)Cc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C30H33ClFN3O2/c1-3-33-30(37)35(17-19-7-9-22(32)10-8-19)18-21-5-4-6-24-23(21)11-12-27-29(24)25-16-28(36)26(31)15-20(25)13-14-34(27)2/h4-10,15-16,27,29,36H,3,11-14,17-18H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
InChIKeyZWYLPTACYBHOHR-LMSSTIIKSA-N
MW522.06 g/mol
LogP5.85
Rot. Bonds5

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

1-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea (PubChem CID 11455212) has the molecular formula C30H33ClFN3O2 and a molecular weight of 522.06 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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea
PubChem CID11455212
Molecular FormulaC30H33ClFN3O2
Molecular Weight522.06 g/mol
Exact Mass521.22
IUPAC Name1-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea
SMILESCCNC(=O)N(Cc1ccc(F)cc1)Cc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C30H33ClFN3O2/c1-3-33-30(37)35(17-19-7-9-22(32)10-8-19)18-21-5-4-6-24-23(21)11-12-27-29(24)25-16-28(36)26(31)15-20(25)13-14-34(27)2/h4-10,15-16,27,29,36H,3,11-14,17-18H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
InChIKeyZWYLPTACYBHOHR-LMSSTIIKSA-N
XLogP5.85
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.06
LogP ≤ 55.85
H-Bond Donors ≤ 52
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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea with MolForge

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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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea (CID 11455212) is 1-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea is CCNC(=O)N(Cc1ccc(F)cc1)Cc1cccc2c1CC[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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is ZWYLPTACYBHOHR-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H33ClFN3O2/c1-3-33-30(37)35(17-19-7-9-22(32)10-8-19)18-21-5-4-6-24-23(21)11-12-27-29(24)25-16-28(36)26(31)15-20(25)13-14-34(27)2/h4-10,15-16,27,29,36H,3,11-14,17-18H2,1-2H3,(H,33,37)/t27-,29+/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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea?
1-[[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 522.06 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 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]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 11455212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).