3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide

C24H28ClFN4O4 — CID 11865944

IUPAC3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H28ClFN4O4/c25-16-10-14(6-7-17(16)26)21(31)27-15-11-19-22(32)28-18-8-9-29(20(18)24(34)30(19)12-15)23(33)13-4-2-1-3-5-13/h6-7,10,13,15,18-20H,1-5,8-9,11-12H2,(H,27,31)(H,28,32)/t15-,18-,19+,20-/m0/s1
InChIKeyGSYSPVJBLRIOJW-QLIIJSOBSA-N
MW490.96 g/mol
LogP1.86
Rot. Bonds3

About 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide

3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide (PubChem CID 11865944) has the molecular formula C24H28ClFN4O4 and a molecular weight of 490.96 g/mol. Its IUPAC name is 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide
PubChem CID11865944
Molecular FormulaC24H28ClFN4O4
Molecular Weight490.96 g/mol
Exact Mass490.18
IUPAC Name3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H28ClFN4O4/c25-16-10-14(6-7-17(16)26)21(31)27-15-11-19-22(32)28-18-8-9-29(20(18)24(34)30(19)12-15)23(33)13-4-2-1-3-5-13/h6-7,10,13,15,18-20H,1-5,8-9,11-12H2,(H,27,31)(H,28,32)/t15-,18-,19+,20-/m0/s1
InChIKeyGSYSPVJBLRIOJW-QLIIJSOBSA-N
XLogP1.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide with MolForge

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Related Compounds

3-chloro-4-fluoro-N-[(3S,7S,10R,12S)-4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865945
N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide
CID 11865922
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3532943
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865880
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
N-[4-(3-fluorobenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-methoxybenzamide
CID 3876270
3-chloro-4-fluoro-N-[(3S,4S,9S,11R)-11-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]benzamide
CID 11866084
N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56853527
N-[(7S,8aR)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-chloro-4-fluorobenzamide
CID 162806375
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3744024
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 3710053
N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 11865868

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide (CID 11865944) is 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide is O=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide?
The InChIKey is GSYSPVJBLRIOJW-QLIIJSOBSA-N. The full InChI is InChI=1S/C24H28ClFN4O4/c25-16-10-14(6-7-17(16)26)21(31)27-15-11-19-22(32)28-18-8-9-29(20(18)24(34)30(19)12-15)23(33)13-4-2-1-3-5-13/h6-7,10,13,15,18-20H,1-5,8-9,11-12H2,(H,27,31)(H,28,32)/t15-,18-,19+,20-/m0/s1.
What are the key properties of 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide?
3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide has a molecular weight of 490.96 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-fluorobenzamide is sourced from PubChem (CID 11865944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).