(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide

C22H22FN3O4 — CID 161499583

IUPAC(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCC[C@@H]4C[C@]43C2)c(F)c1
InChIInChI=1S/C22H22FN3O4/c1-12-4-5-13(16(23)7-12)9-24-20(29)15-10-26-17(19(28)18(15)27)21(30)25-6-2-3-14-8-22(14,26)11-25/h4-5,7,10,14,28H,2-3,6,8-9,11H2,1H3,(H,24,29)/t14-,22+/m1/s1
InChIKeyNPMGTAFMIYIPGD-PEBXRYMYSA-N
MW411.43 g/mol
LogP1.90
Rot. Bonds3

About (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide

(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide (PubChem CID 161499583) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide
PubChem CID161499583
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCC[C@@H]4C[C@]43C2)c(F)c1
InChIInChI=1S/C22H22FN3O4/c1-12-4-5-13(16(23)7-12)9-24-20(29)15-10-26-17(19(28)18(15)27)21(30)25-6-2-3-14-8-22(14,26)11-25/h4-5,7,10,14,28H,2-3,6,8-9,11H2,1H3,(H,24,29)/t14-,22+/m1/s1
InChIKeyNPMGTAFMIYIPGD-PEBXRYMYSA-N
XLogP1.90
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161196409
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422218
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312068
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312426
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-1,8-dioxo-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 140649131
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-1-methyl-5,8-dioxospiro[13-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-11,1'-cyclopropane]-4-carboxamide
CID 155258969
(1S)-1-ethyl-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145985
(1S)-6-hydroxy-5,8-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146101
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333856
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
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxo-3'-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 90312506

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide?
The IUPAC name of (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide (CID 161499583) is (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide is Cc1ccc(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCC[C@@H]4C[C@]43C2)c(F)c1.
What is the InChIKey of (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide?
The InChIKey is NPMGTAFMIYIPGD-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-12-4-5-13(16(23)7-12)9-24-20(29)15-10-26-17(19(28)18(15)27)21(30)25-6-2-3-14-8-22(14,26)11-25/h4-5,7,10,14,28H,2-3,6,8-9,11H2,1H3,(H,24,29)/t14-,22+/m1/s1.
What are the key properties of (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide?
(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 161499583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).