1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea

C23H23ClN4O4 — CID 135326113

IUPAC1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1ccc2c(c1)CN([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H23ClN4O4/c1-13-17(24)4-2-5-18(13)26-23(32)25-11-14-8-9-16-15(10-14)12-28(22(16)31)19-6-3-7-20(29)27-21(19)30/h2,4-5,8-10,19H,3,6-7,11-12H2,1H3,(H2,25,26,32)(H,27,29,30)/t19-/m0/s1
InChIKeyIVCPMMIJPAPYSD-IBGZPJMESA-N
MW454.91 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 135326113) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID135326113
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESCc1c(Cl)cccc1NC(=O)NCc1ccc2c(c1)CN([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H23ClN4O4/c1-13-17(24)4-2-5-18(13)26-23(32)25-11-14-8-9-16-15(10-14)12-28(22(16)31)19-6-3-7-20(29)27-21(19)30/h2,4-5,8-10,19H,3,6-7,11-12H2,1H3,(H2,25,26,32)(H,27,29,30)/t19-/m0/s1
InChIKeyIVCPMMIJPAPYSD-IBGZPJMESA-N
XLogP3.12
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538830
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 135326113) is 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea is Cc1c(Cl)cccc1NC(=O)NCc1ccc2c(c1)CN([C@H]1CCCC(=O)NC1=O)C2=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is IVCPMMIJPAPYSD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-13-17(24)4-2-5-18(13)26-23(32)25-11-14-8-9-16-15(10-14)12-28(22(16)31)19-6-3-7-20(29)27-21(19)30/h2,4-5,8-10,19H,3,6-7,11-12H2,1H3,(H2,25,26,32)(H,27,29,30)/t19-/m0/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 454.91 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 135326113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).