(4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H30N4O4 — CID 90359076

IUPAC(4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C[C@H](C)N(C(=O)N(C)c1ccc(N3CC4(COC4)C3)cc1)N=C2
InChIInChI=1S/C25H30N4O4/c1-17-9-18-10-22(31-3)23(32-4)11-19(18)12-26-29(17)24(30)27(2)20-5-7-21(8-6-20)28-13-25(14-28)15-33-16-25/h5-8,10-12,17H,9,13-16H2,1-4H3/t17-/m0/s1
InChIKeyDLORJSBMKQQHCE-KRWDZBQOSA-N
MW450.54 g/mol
LogP3.38
Rot. Bonds4

About (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 90359076) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID90359076
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C[C@H](C)N(C(=O)N(C)c1ccc(N3CC4(COC4)C3)cc1)N=C2
InChIInChI=1S/C25H30N4O4/c1-17-9-18-10-22(31-3)23(32-4)11-19(18)12-26-29(17)24(30)27(2)20-5-7-21(8-6-20)28-13-25(14-28)15-33-16-25/h5-8,10-12,17H,9,13-16H2,1-4H3/t17-/m0/s1
InChIKeyDLORJSBMKQQHCE-KRWDZBQOSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 90359076) is (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is COc1cc2c(cc1OC)C[C@H](C)N(C(=O)N(C)c1ccc(N3CC4(COC4)C3)cc1)N=C2.
What is the InChIKey of (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is DLORJSBMKQQHCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-17-9-18-10-22(31-3)23(32-4)11-19(18)12-26-29(17)24(30)27(2)20-5-7-21(8-6-20)28-13-25(14-28)15-33-16-25/h5-8,10-12,17H,9,13-16H2,1-4H3/t17-/m0/s1.
What are the key properties of (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,8-dimethoxy-N,4-dimethyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 90359076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).