4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide

C20H21ClF2N6O4 — CID 145434601

IUPAC4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
SMILESCNC(=O)C1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(Cl)c1F)C(C)C3
InChIInChI=1S/C20H21ClF2N6O4/c1-9-6-13-10(7-28(9)20(32)25-12-5-4-11(22)15(21)16(12)23)17-19(31)27(3)33-14(18(30)24-2)8-29(17)26-13/h4-5,9,14H,6-8H2,1-3H3,(H,24,30)(H,25,32)
InChIKeyFBPKSVHDHCDEDB-UHFFFAOYSA-N
MW482.88 g/mol
LogP1.93
Rot. Bonds2

About 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide

4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide (PubChem CID 145434601) has the molecular formula C20H21ClF2N6O4 and a molecular weight of 482.88 g/mol. Its IUPAC name is 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
PubChem CID145434601
Molecular FormulaC20H21ClF2N6O4
Molecular Weight482.88 g/mol
Exact Mass482.13
IUPAC Name4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
SMILESCNC(=O)C1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(Cl)c1F)C(C)C3
InChIInChI=1S/C20H21ClF2N6O4/c1-9-6-13-10(7-28(9)20(32)25-12-5-4-11(22)15(21)16(12)23)17-19(31)27(3)33-14(18(30)24-2)8-29(17)26-13/h4-5,9,14H,6-8H2,1-3H3,(H,24,30)(H,25,32)
InChIKeyFBPKSVHDHCDEDB-UHFFFAOYSA-N
XLogP1.93
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide with MolForge

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Related Compounds

(5R,11R)-N-(3-bromo-2,4-difluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657476
N-(5-chloro-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434747
(5R,11R)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434725
(5R,11S)-N-(3-bromo-2,4-difluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434985
(5R,11S)-N-(2,4-difluoro-3-methylphenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435140
(5R)-N-(5-bromo-2,4-difluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657440
11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434740
(5R,11S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434739
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434830
N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669
(5R)-N-(3-cyano-4-fluorophenyl)-11-[(dimethylamino)methyl]-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146657502
(11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434714

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide?
The IUPAC name of 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide (CID 145434601) is 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide.
What is the SMILES notation for 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide?
The canonical SMILES for 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide is CNC(=O)C1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(Cl)c1F)C(C)C3.
What is the InChIKey of 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide?
The InChIKey is FBPKSVHDHCDEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N6O4/c1-9-6-13-10(7-28(9)20(32)25-12-5-4-11(22)15(21)16(12)23)17-19(31)27(3)33-14(18(30)24-2)8-29(17)26-13/h4-5,9,14H,6-8H2,1-3H3,(H,24,30)(H,25,32).
What are the key properties of 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide?
4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide has a molecular weight of 482.88 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2,4-difluorophenyl)-11-N,5,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide is sourced from PubChem (CID 145434601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).