methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate

C21H23ClFN5O4 — CID 175692910

IUPACmethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
SMILESCOC(=O)C1(C)CCn2nc3c(c2C(=O)N1C)C(C(=O)Nc1ccc(F)c(Cl)c1)NCC3
InChIInChI=1S/C21H23ClFN5O4/c1-21(20(31)32-3)7-9-28-17(19(30)27(21)2)15-14(26-28)6-8-24-16(15)18(29)25-11-4-5-13(23)12(22)10-11/h4-5,10,16,24H,6-9H2,1-3H3,(H,25,29)
InChIKeySQNZNPPRBGYJCJ-UHFFFAOYSA-N
MW463.90 g/mol
LogP1.91
Rot. Bonds3

About methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate

methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate (PubChem CID 175692910) has the molecular formula C21H23ClFN5O4 and a molecular weight of 463.90 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
PubChem CID175692910
Molecular FormulaC21H23ClFN5O4
Molecular Weight463.90 g/mol
Exact Mass463.14
IUPAC Namemethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
SMILESCOC(=O)C1(C)CCn2nc3c(c2C(=O)N1C)C(C(=O)Nc1ccc(F)c(Cl)c1)NCC3
InChIInChI=1S/C21H23ClFN5O4/c1-21(20(31)32-3)7-9-28-17(19(30)27(21)2)15-14(26-28)6-8-24-16(15)18(29)25-11-4-5-13(23)12(22)10-11/h4-5,10,16,24H,6-9H2,1-3H3,(H,25,29)
InChIKeySQNZNPPRBGYJCJ-UHFFFAOYSA-N
XLogP1.91
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate with MolForge

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Related Compounds

methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 175692901
methyl 4-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 145435046
N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
CID 11493541
4-N-(3-chloro-4-fluorophenyl)-12-N,12-N-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,12-dicarboxamide
CID 145434882
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
12-[(3-chloro-4-fluorophenyl)carbamoyl]-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylic acid
CID 145434948
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016
N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42653508
4-N-(3-chloro-4-fluorophenyl)-11-N,11-N,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
CID 145434818
(1R)-2,2-dichloro-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 7959731
1-(3-chloro-4-fluorophenyl)-3-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]urea
CID 162429270
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate (CID 175692910) is methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate is COC(=O)C1(C)CCn2nc3c(c2C(=O)N1C)C(C(=O)Nc1ccc(F)c(Cl)c1)NCC3.
What is the InChIKey of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
The InChIKey is SQNZNPPRBGYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4/c1-21(20(31)32-3)7-9-28-17(19(30)27(21)2)15-14(26-28)6-8-24-16(15)18(29)25-11-4-5-13(23)12(22)10-11/h4-5,10,16,24H,6-9H2,1-3H3,(H,25,29).
What are the key properties of methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate?
methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate has a molecular weight of 463.90 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]-12,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate is sourced from PubChem (CID 175692910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).