(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide

C19H18F2N2O4 — CID 137205701

IUPAC(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
SMILESC[C@@H]1C[C@H](C)c2c(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c(C=O)n21
InChIInChI=1S/C19H18F2N2O4/c1-9-5-10(2)23-14(8-24)17(25)18(26)15(16(9)23)19(27)22-7-11-3-4-12(20)6-13(11)21/h3-4,6,8-10,25H,5,7H2,1-2H3,(H,22,27)/t9-,10+/m0/s1
InChIKeyYUFHJHNNAUYPLJ-VHSXEESVSA-N
MW376.36 g/mol
LogP2.64
Rot. Bonds4

About (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide

(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide (PubChem CID 137205701) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide.

Molecular Properties

Compound Name(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
PubChem CID137205701
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
SMILESC[C@@H]1C[C@H](C)c2c(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c(C=O)n21
InChIInChI=1S/C19H18F2N2O4/c1-9-5-10(2)23-14(8-24)17(25)18(26)15(16(9)23)19(27)22-7-11-3-4-12(20)6-13(11)21/h3-4,6,8-10,25H,5,7H2,1-2H3,(H,22,27)/t9-,10+/m0/s1
InChIKeyYUFHJHNNAUYPLJ-VHSXEESVSA-N
XLogP2.64
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-amino-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205704
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-1-(ethylaminomethyl)-5-formyl-6-hydroxy-3-methyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205695
(2R)-N-[(2,4-difluorophenyl)methyl]-2,6-diethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 157472645
N-[(2,4-difluorophenyl)methyl]-2-hydrazinyl-9-hydroxy-6-methyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205867
(2S)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-2-(methylamino)-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134414711
(2R)-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-2-propyl-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158231206
(2R,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide;(2S,4S)-2-acetamido-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 158411873
(1S)-8-N-[(2,4-difluorophenyl)methyl]-1-(ethylamino)-6-hydroxy-5-N,5-N-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-5,8-dicarboxamide
CID 166978687
N-[(2,4-difluorophenyl)methyl]-1-(8,9-dimethyl-1,4-dioxa-9-azaspiro[4.6]undecan-11-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 170286907
N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide
CID 137256522
N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 155155261
N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
CID 155699908

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?
The IUPAC name of (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide (CID 137205701) is (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide.
What is the SMILES notation for (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?
The canonical SMILES for (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide is C[C@@H]1C[C@H](C)c2c(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c(C=O)n21.
What is the InChIKey of (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?
The InChIKey is YUFHJHNNAUYPLJ-VHSXEESVSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-9-5-10(2)23-14(8-24)17(25)18(26)15(16(9)23)19(27)22-7-11-3-4-12(20)6-13(11)21/h3-4,6,8-10,25H,5,7H2,1-2H3,(H,22,27)/t9-,10+/m0/s1.
What are the key properties of (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?
(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide has a molecular weight of 376.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide is sourced from PubChem (CID 137205701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).