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

C20H22ClFN4O5 — CID 11865945

IUPAC3-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
SMILESCOCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccc(F)c(Cl)c4)CN3C(=O)[C@H]21
InChIInChI=1S/C20H22ClFN4O5/c1-31-9-16(27)25-5-4-14-17(25)20(30)26-8-11(7-15(26)19(29)24-14)23-18(28)10-2-3-13(22)12(21)6-10/h2-3,6,11,14-15,17H,4-5,7-9H2,1H3,(H,23,28)(H,24,29)/t11-,14-,15+,17-/m0/s1
InChIKeyQVVVYBPMKBNWGJ-RMIITELYSA-N
MW452.87 g/mol
LogP-0.08
Rot. Bonds4

About 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

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 (PubChem CID 11865945) has the molecular formula C20H22ClFN4O5 and a molecular weight of 452.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID11865945
Molecular FormulaC20H22ClFN4O5
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name3-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
SMILESCOCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccc(F)c(Cl)c4)CN3C(=O)[C@H]21
InChIInChI=1S/C20H22ClFN4O5/c1-31-9-16(27)25-5-4-14-17(25)20(30)26-8-11(7-15(26)19(29)24-14)23-18(28)10-2-3-13(22)12(21)6-10/h2-3,6,11,14-15,17H,4-5,7-9H2,1H3,(H,23,28)(H,24,29)/t11-,14-,15+,17-/m0/s1
InChIKeyQVVVYBPMKBNWGJ-RMIITELYSA-N
XLogP-0.08
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
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
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-(3-fluorobenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-methoxybenzamide
CID 3876270
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
N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
CID 11865917
N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
CID 11865960
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-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3744024
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccc(F)c(Cl)c4)CN3C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is QVVVYBPMKBNWGJ-RMIITELYSA-N. The full InChI is InChI=1S/C20H22ClFN4O5/c1-31-9-16(27)25-5-4-14-17(25)20(30)26-8-11(7-15(26)19(29)24-14)23-18(28)10-2-3-13(22)12(21)6-10/h2-3,6,11,14-15,17H,4-5,7-9H2,1H3,(H,23,28)(H,24,29)/t11-,14-,15+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.87 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11865945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).