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

C18H18ClF2N5O3 — CID 145434851

IUPACN-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC1Cc2nn3c(c2CN1C(=O)Nc1cc(F)c(F)c(Cl)c1)C(=O)N(C)OCC3
InChIInChI=1S/C18H18ClF2N5O3/c1-9-5-14-11(16-17(27)24(2)29-4-3-26(16)23-14)8-25(9)18(28)22-10-6-12(19)15(21)13(20)7-10/h6-7,9H,3-5,8H2,1-2H3,(H,22,28)
InChIKeyUAGHLSVHYHJCKA-UHFFFAOYSA-N
MW425.82 g/mol
LogP2.81
Rot. Bonds1

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

N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434851) has the molecular formula C18H18ClF2N5O3 and a molecular weight of 425.82 g/mol. Its IUPAC name is N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434851
Molecular FormulaC18H18ClF2N5O3
Molecular Weight425.82 g/mol
Exact Mass425.11
IUPAC NameN-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC1Cc2nn3c(c2CN1C(=O)Nc1cc(F)c(F)c(Cl)c1)C(=O)N(C)OCC3
InChIInChI=1S/C18H18ClF2N5O3/c1-9-5-14-11(16-17(27)24(2)29-4-3-26(16)23-14)8-25(9)18(28)22-10-6-12(19)15(21)13(20)7-10/h6-7,9H,3-5,8H2,1-2H3,(H,22,28)
InChIKeyUAGHLSVHYHJCKA-UHFFFAOYSA-N
XLogP2.81
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434851) is N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC1Cc2nn3c(c2CN1C(=O)Nc1cc(F)c(F)c(Cl)c1)C(=O)N(C)OCC3.
What is the InChIKey of N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is UAGHLSVHYHJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O3/c1-9-5-14-11(16-17(27)24(2)29-4-3-26(16)23-14)8-25(9)18(28)22-10-6-12(19)15(21)13(20)7-10/h6-7,9H,3-5,8H2,1-2H3,(H,22,28).
What are the key properties of N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 425.82 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145434851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).