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

C22H23N5O5 — CID 155925553

IUPAC(3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESCc1nc2cc(CNC(=O)C3=CN4C[C@H]5OC[C@H](C)N5C(=O)C4C(=O)C3=O)ccc2n1C
InChIInChI=1S/C22H23N5O5/c1-11-10-32-17-9-26-8-14(19(28)20(29)18(26)22(31)27(11)17)21(30)23-7-13-4-5-16-15(6-13)24-12(2)25(16)3/h4-6,8,11,17-18H,7,9-10H2,1-3H3,(H,23,30)/t11-,17+,18?/m0/s1
InChIKeyRBKUTXKDLHJTFU-FKDGXDBKSA-N
MW437.46 g/mol
LogP-0.21
Rot. Bonds3

About (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (PubChem CID 155925553) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155925553
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name(3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESCc1nc2cc(CNC(=O)C3=CN4C[C@H]5OC[C@H](C)N5C(=O)C4C(=O)C3=O)ccc2n1C
InChIInChI=1S/C22H23N5O5/c1-11-10-32-17-9-26-8-14(19(28)20(29)18(26)22(31)27(11)17)21(30)23-7-13-4-5-16-15(6-13)24-12(2)25(16)3/h4-6,8,11,17-18H,7,9-10H2,1-3H3,(H,23,30)/t11-,17+,18?/m0/s1
InChIKeyRBKUTXKDLHJTFU-FKDGXDBKSA-N
XLogP-0.21
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155925553) is (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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-[(1,2-dimethylbenzimidazol-5-yl)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-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is Cc1nc2cc(CNC(=O)C3=CN4C[C@H]5OC[C@H](C)N5C(=O)C4C(=O)C3=O)ccc2n1C.
What is the InChIKey of (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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 RBKUTXKDLHJTFU-FKDGXDBKSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-11-10-32-17-9-26-8-14(19(28)20(29)18(26)22(31)27(11)17)21(30)23-7-13-4-5-16-15(6-13)24-12(2)25(16)3/h4-6,8,11,17-18H,7,9-10H2,1-3H3,(H,23,30)/t11-,17+,18?/m0/s1.
What are the key properties of (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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-[(1,2-dimethylbenzimidazol-5-yl)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 437.46 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)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 155925553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).