[8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone

C24H29N3O4 — CID 121389580

IUPAC[8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4COC4)cc32)OC1
InChIInChI=1S/C24H29N3O4/c1-15(2)31-19-6-8-22(30-14-19)24(28)27-11-17-4-3-9-25-23(17)26-20-7-5-16(10-21(20)27)18-12-29-13-18/h3-5,7,9-10,15,18-19,22H,6,8,11-14H2,1-2H3,(H,25,26)/t19-,22+/m0/s1
InChIKeyOTEYKTVBVLRCGG-SIKLNZKXSA-N
MW423.51 g/mol
LogP3.76
Rot. Bonds4

About [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone

[8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 121389580) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.

Molecular Properties

Compound Name[8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID121389580
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4COC4)cc32)OC1
InChIInChI=1S/C24H29N3O4/c1-15(2)31-19-6-8-22(30-14-19)24(28)27-11-17-4-3-9-25-23(17)26-20-7-5-16(10-21(20)27)18-12-29-13-18/h3-5,7,9-10,15,18-19,22H,6,8,11-14H2,1-2H3,(H,25,26)/t19-,22+/m0/s1
InChIKeyOTEYKTVBVLRCGG-SIKLNZKXSA-N
XLogP3.76
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone 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 [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The IUPAC name of [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 121389580) is [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone.
What is the SMILES notation for [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The canonical SMILES for [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone is CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4COC4)cc32)OC1.
What is the InChIKey of [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
The InChIKey is OTEYKTVBVLRCGG-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(2)31-19-6-8-22(30-14-19)24(28)27-11-17-4-3-9-25-23(17)26-20-7-5-16(10-21(20)27)18-12-29-13-18/h3-5,7,9-10,15,18-19,22H,6,8,11-14H2,1-2H3,(H,25,26)/t19-,22+/m0/s1.
What are the key properties of [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone has a molecular weight of 423.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(oxetan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone is sourced from PubChem (CID 121389580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).