11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one

C19H23F2N5O2 — CID 154933206

IUPAC11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
SMILESCc1cc(NCN2CCc3nn4c(c3C2)C(=O)N(C)OC(CF)C4)ccc1F
InChIInChI=1S/C19H23F2N5O2/c1-12-7-13(3-4-16(12)21)22-11-25-6-5-17-15(10-25)18-19(27)24(2)28-14(8-20)9-26(18)23-17/h3-4,7,14,22H,5-6,8-11H2,1-2H3
InChIKeyQZYCSGHYXHTTFM-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.11
Rot. Bonds4

About 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one

11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one (PubChem CID 154933206) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one.

Molecular Properties

Compound Name11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
PubChem CID154933206
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Name11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
SMILESCc1cc(NCN2CCc3nn4c(c3C2)C(=O)N(C)OC(CF)C4)ccc1F
InChIInChI=1S/C19H23F2N5O2/c1-12-7-13(3-4-16(12)21)22-11-25-6-5-17-15(10-25)18-19(27)24(2)28-14(8-20)9-26(18)23-17/h3-4,7,14,22H,5-6,8-11H2,1-2H3
InChIKeyQZYCSGHYXHTTFM-UHFFFAOYSA-N
XLogP2.11
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one with MolForge

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Related Compounds

N-[[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]acetamide
CID 154933216
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
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
(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
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
(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-(4-fluoro-3-methylphenyl)-13-methyl-11-(methylaminomethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146715834
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
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,11R)-N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11R)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;(5R,11S)-11-(2,2-difluoroethoxymethyl)-N-(4-fluoro-3-methylphenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 161445317
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

Frequently Asked Questions

What is the IUPAC name of 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The IUPAC name of 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one (CID 154933206) is 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one.
What is the SMILES notation for 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The canonical SMILES for 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one is Cc1cc(NCN2CCc3nn4c(c3C2)C(=O)N(C)OC(CF)C4)ccc1F.
What is the InChIKey of 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The InChIKey is QZYCSGHYXHTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c1-12-7-13(3-4-16(12)21)22-11-25-6-5-17-15(10-25)18-19(27)24(2)28-14(8-20)9-26(18)23-17/h3-4,7,14,22H,5-6,8-11H2,1-2H3.
What are the key properties of 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one has a molecular weight of 391.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(fluoromethyl)-4-[(4-fluoro-3-methylanilino)methyl]-13-methyl-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one is sourced from PubChem (CID 154933206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).