N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

C78H72F6N12O15 — CID 163897679

IUPACN-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1
InChIInChI=1S/3C26H24F2N4O5/c3*27-19-7-6-18(21(28)12-19)13-29-25(34)20-14-32-22(26(35)30-8-10-36-11-9-31(32)16-30)24(23(20)33)37-15-17-4-2-1-3-5-17/h3*1-7,12,14H,8-11,13,15-16H2,(H,29,34)
InChIKeyQHCARNZJHZKBQX-UHFFFAOYSA-N
MW1531.49 g/mol
LogP6.05
Rot. Bonds18

About N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 163897679) has the molecular formula C78H72F6N12O15 and a molecular weight of 1531.49 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
PubChem CID163897679
Molecular FormulaC78H72F6N12O15
Molecular Weight1531.49 g/mol
Exact Mass1530.51
IUPAC NameN-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1
InChIInChI=1S/3C26H24F2N4O5/c3*27-19-7-6-18(21(28)12-19)13-29-25(34)20-14-32-22(26(35)30-8-10-36-11-9-31(32)16-30)24(23(20)33)37-15-17-4-2-1-3-5-17/h3*1-7,12,14H,8-11,13,15-16H2,(H,29,34)
InChIKeyQHCARNZJHZKBQX-UHFFFAOYSA-N
XLogP6.05
TPSA279.33 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.49
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170308740
N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-13-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 175768900
6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 162484315
(11Z,14R)-N-[(2,4-difluorophenyl)methyl]-14-methyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6,11-triene-4-carboxamide;ethane;methane;molecular hydrogen
CID 164590429
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid
CID 145314495
1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 164590529
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145958
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide;N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158760928
N-[(2,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)-4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426985
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide (CID 163897679) is N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCOCCN2C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
The InChIKey is QHCARNZJHZKBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H24F2N4O5/c3*27-19-7-6-18(21(28)12-19)13-29-25(34)20-14-32-22(26(35)30-8-10-36-11-9-31(32)16-30)24(23(20)33)37-15-17-4-2-1-3-5-17/h3*1-7,12,14H,8-11,13,15-16H2,(H,29,34).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 1531.49 g/mol, XLogP of 6.05, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 163897679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).