(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C22H19F2N3O5 — CID 130392525

IUPAC(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESC=C1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3CC1O2
InChIInChI=1S/C22H19F2N3O5/c1-10-4-13-6-16(10)27-17(32-13)9-26-8-14(19(28)20(29)18(26)22(27)31)21(30)25-7-11-2-3-12(23)5-15(11)24/h2-3,5,8,13,16-17,29H,1,4,6-7,9H2,(H,25,30)/t13-,16-,17?/m1/s1
InChIKeyWOAHESIREIKVEJ-ZIAVVELASA-N
MW443.41 g/mol
LogP1.66
Rot. Bonds3

About (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 130392525) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
PubChem CID130392525
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESC=C1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3CC1O2
InChIInChI=1S/C22H19F2N3O5/c1-10-4-13-6-16(10)27-17(32-13)9-26-8-14(19(28)20(29)18(26)22(27)31)21(30)25-7-11-2-3-12(23)5-15(11)24/h2-3,5,8,13,16-17,29H,1,4,6-7,9H2,(H,25,30)/t13-,16-,17?/m1/s1
InChIKeyWOAHESIREIKVEJ-ZIAVVELASA-N
XLogP1.66
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899
(3R,5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5,6-diphenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713683
(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
CID 130392515
N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649074
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(3R)-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 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596615
(2R,8S,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-6,9-dioxa-1,12-diazapentacyclo[8.8.0.02,4.04,8.012,17]octadeca-13,16-diene-14-carboxamide
CID 138501359
(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

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The IUPAC name of (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 130392525) is (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is C=C1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3CC1O2.
What is the InChIKey of (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The InChIKey is WOAHESIREIKVEJ-ZIAVVELASA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-10-4-13-6-16(10)27-17(32-13)9-26-8-14(19(28)20(29)18(26)22(27)31)21(30)25-7-11-2-3-12(23)5-15(11)24/h2-3,5,8,13,16-17,29H,1,4,6-7,9H2,(H,25,30)/t13-,16-,17?/m1/s1.
What are the key properties of (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 130392525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).