(6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one

C18H25N3O4 — CID 176698408

IUPAC(6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one
SMILESCOc1cc2c(cc1ON)N(C)[C@@H](OC)[C@@H]1CC3(CCN1C2=O)CC3
InChIInChI=1S/C18H25N3O4/c1-20-12-9-15(25-19)14(23-2)8-11(12)16(22)21-7-6-18(4-5-18)10-13(21)17(20)24-3/h8-9,13,17H,4-7,10,19H2,1-3H3/t13-,17-/m0/s1
InChIKeyKQMNJKUXEBNNAG-GUYCJALGSA-N
MW347.42 g/mol
LogP1.75
Rot. Bonds3

About (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one

(6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one (PubChem CID 176698408) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name(6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one
PubChem CID176698408
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one
SMILESCOc1cc2c(cc1ON)N(C)[C@@H](OC)[C@@H]1CC3(CCN1C2=O)CC3
InChIInChI=1S/C18H25N3O4/c1-20-12-9-15(25-19)14(23-2)8-11(12)16(22)21-7-6-18(4-5-18)10-13(21)17(20)24-3/h8-9,13,17H,4-7,10,19H2,1-3H3/t13-,17-/m0/s1
InChIKeyKQMNJKUXEBNNAG-GUYCJALGSA-N
XLogP1.75
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one?
The IUPAC name of (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one (CID 176698408) is (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one.
What is the SMILES notation for (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one?
The canonical SMILES for (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one is COc1cc2c(cc1ON)N(C)[C@@H](OC)[C@@H]1CC3(CCN1C2=O)CC3.
What is the InChIKey of (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one?
The InChIKey is KQMNJKUXEBNNAG-GUYCJALGSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-20-12-9-15(25-19)14(23-2)8-11(12)16(22)21-7-6-18(4-5-18)10-13(21)17(20)24-3/h8-9,13,17H,4-7,10,19H2,1-3H3/t13-,17-/m0/s1.
What are the key properties of (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one?
(6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one has a molecular weight of 347.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-3-aminooxy-2,6-dimethoxy-5-methylspiro[6a,7,9,10-tetrahydro-6H-pyrido[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-12-one is sourced from PubChem (CID 176698408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).