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

C17H17ClFN3O4 — CID 11866084

IUPAC3-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
SMILESO=C(N[C@H]1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN3O4/c18-10-5-8(1-2-11(10)19)15(24)20-12-3-4-21-14(12)17(26)22-7-9(23)6-13(22)16(21)25/h1-2,5,9,12-14,23H,3-4,6-7H2,(H,20,24)/t9-,12+,13+,14+/m1/s1
InChIKeyHPCRRJBMPCTTBS-HYNSBDGHSA-N
MW381.79 g/mol
LogP0.15
Rot. Bonds2

About 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

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 (PubChem CID 11866084) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID11866084
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC Name3-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
SMILESO=C(N[C@H]1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN3O4/c18-10-5-8(1-2-11(10)19)15(24)20-12-3-4-21-14(12)17(26)22-7-9(23)6-13(22)16(21)25/h1-2,5,9,12-14,23H,3-4,6-7H2,(H,20,24)/t9-,12+,13+,14+/m1/s1
InChIKeyHPCRRJBMPCTTBS-HYNSBDGHSA-N
XLogP0.15
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-chloro-N-[11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
CID 3791773
3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
CID 162849927
1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide
CID 3700258
[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium
CID 11866080
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-[(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-(5-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)pyridine-4-carboxamide
CID 3830993
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
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
(3S,5R,9R)-11-(4-chlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852571
N-[(1R,2R)-2-carbamoylcyclohexyl]-3-chloro-4-fluorobenzamide
CID 124601145
N-(2-carbamoylcyclohexyl)-3-chloro-4-fluorobenzamide
CID 122147253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]12)c1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is HPCRRJBMPCTTBS-HYNSBDGHSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c18-10-5-8(1-2-11(10)19)15(24)20-12-3-4-21-14(12)17(26)22-7-9(23)6-13(22)16(21)25/h1-2,5,9,12-14,23H,3-4,6-7H2,(H,20,24)/t9-,12+,13+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 381.79 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11866084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).