(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide

C27H25F2N3O4 — CID 163235277

IUPAC(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
SMILESCC1/C=C\Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C(=O)N1C
InChIInChI=1S/C27H25F2N3O4/c1-17-7-6-12-32-15-21(26(34)30-14-19-10-11-20(28)13-22(19)29)24(33)25(23(32)27(35)31(17)2)36-16-18-8-4-3-5-9-18/h3-11,13,15,17H,12,14,16H2,1-2H3,(H,30,34)/b7-6-
InChIKeyHWTOEOULHVXZOK-SREVYHEPSA-N
MW493.51 g/mol
LogP3.67
Rot. Bonds6

About (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide

(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide (PubChem CID 163235277) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide.

Molecular Properties

Compound Name(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
PubChem CID163235277
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide
SMILESCC1/C=C\Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C(=O)N1C
InChIInChI=1S/C27H25F2N3O4/c1-17-7-6-12-32-15-21(26(34)30-14-19-10-11-20(28)13-22(19)29)24(33)25(23(32)27(35)31(17)2)36-16-18-8-4-3-5-9-18/h3-11,13,15,17H,12,14,16H2,1-2H3,(H,30,34)/b7-6-
InChIKeyHWTOEOULHVXZOK-SREVYHEPSA-N
XLogP3.67
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
CID 163235137
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
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
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
(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]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123538093
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
The IUPAC name of (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide (CID 163235277) is (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide.
What is the SMILES notation for (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
The canonical SMILES for (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide is CC1/C=C\Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C(=O)N1C.
What is the InChIKey of (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
The InChIKey is HWTOEOULHVXZOK-SREVYHEPSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-17-7-6-12-32-15-21(26(34)30-14-19-10-11-20(28)13-22(19)29)24(33)25(23(32)27(35)31(17)2)36-16-18-8-4-3-5-9-18/h3-11,13,15,17H,12,14,16H2,1-2H3,(H,30,34)/b7-6-.
What are the key properties of (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
(4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-1,10-dioxo-11-phenylmethoxy-3,6-dihydropyrido[1,2-a][1,4]diazocine-9-carboxamide is sourced from PubChem (CID 163235277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).