N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide

C29H29F2N3O5 — CID 123538093

IUPACN-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
SMILESCCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC12CCOC2
InChIInChI=1S/C29H29F2N3O5/c1-2-11-34-28(37)24-26(39-16-19-6-4-3-5-7-19)25(35)22(15-33(24)17-29(34)10-12-38-18-29)27(36)32-14-20-8-9-21(30)13-23(20)31/h3-9,13,15H,2,10-12,14,16-18H2,1H3,(H,32,36)
InChIKeyGEVUOQCLBPTYJU-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.66
Rot. Bonds8

About N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide

N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide (PubChem CID 123538093) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
PubChem CID123538093
Molecular FormulaC29H29F2N3O5
Molecular Weight537.56 g/mol
Exact Mass537.21
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
SMILESCCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC12CCOC2
InChIInChI=1S/C29H29F2N3O5/c1-2-11-34-28(37)24-26(39-16-19-6-4-3-5-7-19)25(35)22(15-33(24)17-29(34)10-12-38-18-29)27(36)32-14-20-8-9-21(30)13-23(20)31/h3-9,13,15H,2,10-12,14,16-18H2,1H3,(H,32,36)
InChIKeyGEVUOQCLBPTYJU-UHFFFAOYSA-N
XLogP3.66
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 122660356
N-[(2,4-difluorophenyl)methyl]-2-(3-methoxypropyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxamide;ethane
CID 145096133
N-[(2,4-difluorophenyl)methyl]-2-(2-ethoxyethyl)-9-hydroxy-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183492
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
(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
(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
(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
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-7-carboxamide
CID 122660389
(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]-3-(2-hydroxyethyl)-4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426985
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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
The IUPAC name of 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) is N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide is CCCN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC12CCOC2.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
The InChIKey is GEVUOQCLBPTYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-2-11-34-28(37)24-26(39-16-19-6-4-3-5-7-19)25(35)22(15-33(24)17-29(34)10-12-38-18-29)27(36)32-14-20-8-9-21(30)13-23(20)31/h3-9,13,15H,2,10-12,14,16-18H2,1H3,(H,32,36).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide is sourced from PubChem (CID 123538093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).