(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

C18H16F2N4O5 — CID 155924254

IUPAC(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ncc(F)cc4F)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C18H16F2N4O5/c1-8-7-29-13-6-23-5-10(15(25)16(26)14(23)18(28)24(8)13)17(27)22-4-12-11(20)2-9(19)3-21-12/h2-3,5,8,13-14H,4,6-7H2,1H3,(H,22,27)/t8-,13+,14?/m0/s1
InChIKeyMLUFWGKLFKAAQX-QKVYJTNVSA-N
MW406.35 g/mol
LogP-0.73
Rot. Bonds3

About (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (PubChem CID 155924254) has the molecular formula C18H16F2N4O5 and a molecular weight of 406.35 g/mol. Its IUPAC name is (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155924254
Molecular FormulaC18H16F2N4O5
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ncc(F)cc4F)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C18H16F2N4O5/c1-8-7-29-13-6-23-5-10(15(25)16(26)14(23)18(28)24(8)13)17(27)22-4-12-11(20)2-9(19)3-21-12/h2-3,5,8,13-14H,4,6-7H2,1H3,(H,22,27)/t8-,13+,14?/m0/s1
InChIKeyMLUFWGKLFKAAQX-QKVYJTNVSA-N
XLogP-0.73
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The IUPAC name of (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155924254) is (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.
What is the SMILES notation for (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The canonical SMILES for (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ncc(F)cc4F)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The InChIKey is MLUFWGKLFKAAQX-QKVYJTNVSA-N. The full InChI is InChI=1S/C18H16F2N4O5/c1-8-7-29-13-6-23-5-10(15(25)16(26)14(23)18(28)24(8)13)17(27)22-4-12-11(20)2-9(19)3-21-12/h2-3,5,8,13-14H,4,6-7H2,1H3,(H,22,27)/t8-,13+,14?/m0/s1.
What are the key properties of (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide has a molecular weight of 406.35 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is sourced from PubChem (CID 155924254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).