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

C21H23F2N3O5 — CID 144787740

IUPAC(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@H](OC)N(C(C)C)C2=O
InChIInChI=1S/C21H23F2N3O5/c1-11(2)26-16(30-3)10-25-9-14(18(27)19(31-4)17(25)21(26)29)20(28)24-8-12-5-6-13(22)7-15(12)23/h5-7,9,11,16H,8,10H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyQDWMYBMJRBYJRY-INIZCTEOSA-N
MW435.43 g/mol
LogP1.90
Rot. Bonds6

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

(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 144787740) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID144787740
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@H](OC)N(C(C)C)C2=O
InChIInChI=1S/C21H23F2N3O5/c1-11(2)26-16(30-3)10-25-9-14(18(27)19(31-4)17(25)21(26)29)20(28)24-8-12-5-6-13(22)7-15(12)23/h5-7,9,11,16H,8,10H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyQDWMYBMJRBYJRY-INIZCTEOSA-N
XLogP1.90
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R,8R)-N-[(2,4-difluorophenyl)methyl]-1,7-dimethoxy-8-(methoxymethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471196
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid
CID 134271328
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
disodium;bis((7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate);(7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;(7R)-11-methoxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 157095595
[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl N-(1-methoxyethyl)carbamate
CID 91409944
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(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
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
(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
(6aR,11aR)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizin-9-ylium-3-carboxamide
CID 140841367

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 144787740) is (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@H](OC)N(C(C)C)C2=O.
What is the InChIKey of (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is QDWMYBMJRBYJRY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2N3O5/c1-11(2)26-16(30-3)10-25-9-14(18(27)19(31-4)17(25)21(26)29)20(28)24-8-12-5-6-13(22)7-15(12)23/h5-7,9,11,16H,8,10H2,1-4H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 144787740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).