(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide

C22H21F2N3O5 — CID 156840958

IUPAC(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1c2n3c(c(O)c1=O)C(=O)N1CCCC[C@@]3(C[C@@H]2O)C1
InChIInChI=1S/C22H21F2N3O5/c23-12-4-3-11(13(24)7-12)9-25-20(31)15-16-14(28)8-22-5-1-2-6-26(10-22)21(32)17(27(16)22)19(30)18(15)29/h3-4,7,14,28,30H,1-2,5-6,8-10H2,(H,25,31)/t14-,22+/m0/s1
InChIKeyXTGJUIFZHJBTEU-RCDICMHDSA-N
MW445.42 g/mol
LogP1.53
Rot. Bonds3

About (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide

(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide (PubChem CID 156840958) has the molecular formula C22H21F2N3O5 and a molecular weight of 445.42 g/mol. Its IUPAC name is (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
PubChem CID156840958
Molecular FormulaC22H21F2N3O5
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1c2n3c(c(O)c1=O)C(=O)N1CCCC[C@@]3(C[C@@H]2O)C1
InChIInChI=1S/C22H21F2N3O5/c23-12-4-3-11(13(24)7-12)9-25-20(31)15-16-14(28)8-22-5-1-2-6-26(10-22)21(32)17(27(16)22)19(30)18(15)29/h3-4,7,14,28,30H,1-2,5-6,8-10H2,(H,25,31)/t14-,22+/m0/s1
InChIKeyXTGJUIFZHJBTEU-RCDICMHDSA-N
XLogP1.53
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide with MolForge

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Related Compounds

(1R)-7-hydroxy-3-methoxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 156840929
(1R,2S,3S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-2,3-dimethoxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1S,2R,3R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-2,3-dimethoxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1R,3R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-3-methoxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1R,3S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-3-methoxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1S,3R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-3-methoxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1S,3S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-3-methoxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 160849239
N-[(2,4-difluorophenyl)methyl]-2-hydroxy-9-methoxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 153355394
(1R,2R,3R)-7-hydroxy-2,3-dimethoxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide
CID 159809656
(1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 160650526
3-fluoro-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1R,3R)-3-fluoro-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;(1S,3S)-3-fluoro-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;3-fluoro-5-iodo-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;3-fluoro-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
CID 161375838
2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 148900004
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
CID 90479935
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide
CID 90479973
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
N-[(4-fluorophenyl)methyl]-2,9-dihydroxy-4,6-dimethyl-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 147548514
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

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?
The IUPAC name of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide (CID 156840958) is (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide.
What is the SMILES notation for (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?
The canonical SMILES for (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide is O=C(NCc1ccc(F)cc1F)c1c2n3c(c(O)c1=O)C(=O)N1CCCC[C@@]3(C[C@@H]2O)C1.
What is the InChIKey of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?
The InChIKey is XTGJUIFZHJBTEU-RCDICMHDSA-N. The full InChI is InChI=1S/C22H21F2N3O5/c23-12-4-3-11(13(24)7-12)9-25-20(31)15-16-14(28)8-22-5-1-2-6-26(10-22)21(32)17(27(16)22)19(30)18(15)29/h3-4,7,14,28,30H,1-2,5-6,8-10H2,(H,25,31)/t14-,22+/m0/s1.
What are the key properties of (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide?
(1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-N-[(2,4-difluorophenyl)methyl]-3,7-dihydroxy-6,9-dioxo-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 156840958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).