(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C26H25F2N3O4 — CID 155155441

IUPAC(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCC[C@H]1CN(C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIInChI=1S/C26H25F2N3O4/c1-3-19-13-30(2)26(34)22-24(35-15-16-7-5-4-6-8-16)23(32)20(14-31(19)22)25(33)29-12-17-9-10-18(27)11-21(17)28/h4-11,14,19H,3,12-13,15H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyRHEWXIDXMLXNEL-IBGZPJMESA-N
MW481.50 g/mol
LogP3.67
Rot. Bonds7

About (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 155155441) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID155155441
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Name(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCC[C@H]1CN(C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIInChI=1S/C26H25F2N3O4/c1-3-19-13-30(2)26(34)22-24(35-15-16-7-5-4-6-8-16)23(32)20(14-31(19)22)25(33)29-12-17-9-10-18(27)11-21(17)28/h4-11,14,19H,3,12-13,15H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyRHEWXIDXMLXNEL-IBGZPJMESA-N
XLogP3.67
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-(trideuteriomethoxy)-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 163235271
(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
(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-formyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 155145550
(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
methyl 2-[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-6-phenylmethoxy-13-sulfanyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-13-yl]acetate
CID 169314397
(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
(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
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
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
(1R,10S,11S,13S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235246
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
(1S,10R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-5-oxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 155155444

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (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) is (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CC[C@H]1CN(C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21.
What is the InChIKey of (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is RHEWXIDXMLXNEL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-3-19-13-30(2)26(34)22-24(35-15-16-7-5-4-6-8-16)23(32)20(14-31(19)22)25(33)29-12-17-9-10-18(27)11-21(17)28/h4-11,14,19H,3,12-13,15H2,1-2H3,(H,29,33)/t19-/m0/s1.
What are the key properties of (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155155441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).