N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide

C21H23F2N3O5 — CID 134567991

IUPACN-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
SMILESCC(C)N1CC2COCC3=C(C(=O)NCc4ccc(F)cc4F)C(O)C(O)=C(C1=O)N32
InChIInChI=1S/C21H23F2N3O5/c1-10(2)25-7-13-8-31-9-15-16(18(27)19(28)17(21(25)30)26(13)15)20(29)24-6-11-3-4-12(22)5-14(11)23/h3-5,10,13,18,27-28H,6-9H2,1-2H3,(H,24,29)
InChIKeyPFPFQLJOWVUEIM-UHFFFAOYSA-N
MW435.43 g/mol
LogP0.93
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide

N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide (PubChem CID 134567991) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
PubChem CID134567991
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC NameN-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
SMILESCC(C)N1CC2COCC3=C(C(=O)NCc4ccc(F)cc4F)C(O)C(O)=C(C1=O)N32
InChIInChI=1S/C21H23F2N3O5/c1-10(2)25-7-13-8-31-9-15-16(18(27)19(28)17(21(25)30)26(13)15)20(29)24-6-11-3-4-12(22)5-14(11)23/h3-5,10,13,18,27-28H,6-9H2,1-2H3,(H,24,29)
InChIKeyPFPFQLJOWVUEIM-UHFFFAOYSA-N
XLogP0.93
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2,4-difluorophenyl)methyl]-2-(ethylamino)-9,10-dihydroxy-6-methyl-7-oxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 146205798
N-[(2,4-difluorophenyl)methyl]-8,9-dihydroxy-1-oxo-2-propan-2-yl-3'-propan-2-yloxyspiro[3,8-dihydropyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 134377121
N-[(2,4-difluorophenyl)methyl]-10-hydroxy-7-(2-methoxyethyl)-8,11-dioxo-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide
CID 90468349
(3S,8R,12E,17E)-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11-oxo-15-oxa-1,4,10-triazatetracyclo[10.6.0.03,10.04,8]octadeca-12,17-diene-17-carboxamide
CID 126710894
(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-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide
CID 121282892
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62223612
3-amino-N-[(2,4-difluorophenyl)methyl]butanamide;hydrochloride
CID 119708041
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(2'R,4S)-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(methoxymethyl)-8-oxo-2-propan-2-ylspiro[1,3-dihydropyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 134377160

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide (CID 134567991) is N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide is CC(C)N1CC2COCC3=C(C(=O)NCc4ccc(F)cc4F)C(O)C(O)=C(C1=O)N32.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
The InChIKey is PFPFQLJOWVUEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O5/c1-10(2)25-7-13-8-31-9-15-16(18(27)19(28)17(21(25)30)26(13)15)20(29)24-6-11-3-4-12(22)5-14(11)23/h3-5,10,13,18,27-28H,6-9H2,1-2H3,(H,24,29).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide?
N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-10,11-dihydroxy-8-oxo-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carboxamide is sourced from PubChem (CID 134567991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).