1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea

C35H41N3O3 — CID 123798366

IUPAC1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ccc3c(c2)CC(C)C(CC2=c4ccc(OC)cc4=C(C)C(C)C(C)=N2)CCO3)cc1
InChIInChI=1S/C35H41N3O3/c1-21-17-28-18-27(25-7-10-29(11-8-25)38-35(39)36-5)9-14-34(28)41-16-15-26(21)19-33-31-13-12-30(40-6)20-32(31)23(3)22(2)24(4)37-33/h7-14,18,20-22,26H,15-17,19H2,1-6H3,(H2,36,38,39)
InChIKeySLDQEXJOCGJLJT-UHFFFAOYSA-N
MW551.73 g/mol
LogP6.17
Rot. Bonds5

About 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea

1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea (PubChem CID 123798366) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea
PubChem CID123798366
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ccc3c(c2)CC(C)C(CC2=c4ccc(OC)cc4=C(C)C(C)C(C)=N2)CCO3)cc1
InChIInChI=1S/C35H41N3O3/c1-21-17-28-18-27(25-7-10-29(11-8-25)38-35(39)36-5)9-14-34(28)41-16-15-26(21)19-33-31-13-12-30(40-6)20-32(31)23(3)22(2)24(4)37-33/h7-14,18,20-22,26H,15-17,19H2,1-6H3,(H2,36,38,39)
InChIKeySLDQEXJOCGJLJT-UHFFFAOYSA-N
XLogP6.17
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[[8-(3,4-dimethoxyphenyl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-4,5-dimethyl-5H-2-benzazepin-3-yl]-N,N-dimethylmethanamine
CID 123824060
4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
CID 90701646
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)urea
CID 25352937
1-(4-ethylphenyl)-3-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]urea
CID 92713597
1-(4-ethoxyphenyl)-3-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 22580920
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310770
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 82605158
6-methoxy-N-[4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57392645
N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
CID 123332144
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 46949162
(2R,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 95166692
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea (CID 123798366) is 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2ccc3c(c2)CC(C)C(CC2=c4ccc(OC)cc4=C(C)C(C)C(C)=N2)CCO3)cc1.
What is the InChIKey of 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea?
The InChIKey is SLDQEXJOCGJLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-21-17-28-18-27(25-7-10-29(11-8-25)38-35(39)36-5)9-14-34(28)41-16-15-26(21)19-33-31-13-12-30(40-6)20-32(31)23(3)22(2)24(4)37-33/h7-14,18,20-22,26H,15-17,19H2,1-6H3,(H2,36,38,39).
What are the key properties of 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea?
1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea has a molecular weight of 551.73 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(7-methoxy-3,4,5-trimethyl-4H-2-benzazepin-1-yl)methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]phenyl]-3-methylurea is sourced from PubChem (CID 123798366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).