N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H19ClFN5O4 — CID 145434634

IUPACN-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cc(Cl)ccc1F)CC3
InChIInChI=1S/C18H19ClFN5O4/c1-23-17(27)16-12-8-24(18(28)21-15-6-10(19)2-3-13(15)20)5-4-14(12)22-25(16)7-11(9-26)29-23/h2-3,6,11,26H,4-5,7-9H2,1H3,(H,21,28)
InChIKeyNNYQCGABXJAQAU-UHFFFAOYSA-N
MW423.83 g/mol
LogP1.64
Rot. Bonds2

About N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434634) has the molecular formula C18H19ClFN5O4 and a molecular weight of 423.83 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434634
Molecular FormulaC18H19ClFN5O4
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC NameN-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cc(Cl)ccc1F)CC3
InChIInChI=1S/C18H19ClFN5O4/c1-23-17(27)16-12-8-24(18(28)21-15-6-10(19)2-3-13(15)20)5-4-14(12)22-25(16)7-11(9-26)29-23/h2-3,6,11,26H,4-5,7-9H2,1H3,(H,21,28)
InChIKeyNNYQCGABXJAQAU-UHFFFAOYSA-N
XLogP1.64
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

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
(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
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-[(2-oxopyrrolidin-1-yl)methyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434801
11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434712
N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159899417
N-(3-chloro-4-fluorophenyl)-11-[(ethylsulfinylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434661
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-(5,5,5-trifluoro-3-oxopentyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159657103
(11R)-11-[(2,2-difluoroethylamino)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434667
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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-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-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434634) is N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-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-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-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-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cc(Cl)ccc1F)CC3.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is NNYQCGABXJAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O4/c1-23-17(27)16-12-8-24(18(28)21-15-6-10(19)2-3-13(15)20)5-4-14(12)22-25(16)7-11(9-26)29-23/h2-3,6,11,26H,4-5,7-9H2,1H3,(H,21,28).
What are the key properties of N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-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 423.83 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-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 145434634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).