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

C18H17ClN4O5 — CID 155925159

IUPAC(3R,6S)-N-[(6-chloro-3-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)NCc4ccc(Cl)nc4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C18H17ClN4O5/c1-9-8-28-13-7-22-6-11(15(24)16(25)14(22)18(27)23(9)13)17(26)21-5-10-2-3-12(19)20-4-10/h2-4,6,9,13-14H,5,7-8H2,1H3,(H,21,26)/t9-,13+,14?/m0/s1
InChIKeyUNYKODDVRIDOGA-MHFOSTPTSA-N
MW404.81 g/mol
LogP-0.36
Rot. Bonds3

About (3R,6S)-N-[(6-chloro-3-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-[(6-chloro-3-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 155925159) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is (3R,6S)-N-[(6-chloro-3-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-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155925159
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Name(3R,6S)-N-[(6-chloro-3-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)NCc4ccc(Cl)nc4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C18H17ClN4O5/c1-9-8-28-13-7-22-6-11(15(24)16(25)14(22)18(27)23(9)13)17(26)21-5-10-2-3-12(19)20-4-10/h2-4,6,9,13-14H,5,7-8H2,1H3,(H,21,26)/t9-,13+,14?/m0/s1
InChIKeyUNYKODDVRIDOGA-MHFOSTPTSA-N
XLogP-0.36
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[(6-chloro-3-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-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155925159) is (3R,6S)-N-[(6-chloro-3-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-[(6-chloro-3-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-[(6-chloro-3-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)NCc4ccc(Cl)nc4)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3R,6S)-N-[(6-chloro-3-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 UNYKODDVRIDOGA-MHFOSTPTSA-N. The full InChI is InChI=1S/C18H17ClN4O5/c1-9-8-28-13-7-22-6-11(15(24)16(25)14(22)18(27)23(9)13)17(26)21-5-10-2-3-12(19)20-4-10/h2-4,6,9,13-14H,5,7-8H2,1H3,(H,21,26)/t9-,13+,14?/m0/s1.
What are the key properties of (3R,6S)-N-[(6-chloro-3-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-[(6-chloro-3-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 404.81 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[(6-chloro-3-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 155925159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).