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

C25H31N3O4 — CID 121389566

IUPAC[8-(oxolan-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(C4CCOC4)cc32)OC1
InChIInChI=1S/C25H31N3O4/c1-16(2)32-20-6-8-23(31-15-20)25(29)28-13-18-4-3-10-26-24(18)27-21-7-5-17(12-22(21)28)19-9-11-30-14-19/h3-5,7,10,12,16,19-20,23H,6,8-9,11,13-15H2,1-2H3,(H,26,27)/t19?,20-,23+/m0/s1
InChIKeyNNQGLGHPSIIXHH-AVVPKOCDSA-N
MW437.54 g/mol
LogP4.15
Rot. Bonds4

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

[8-(oxolan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 121389566) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [8-(oxolan-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-(oxolan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID121389566
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[8-(oxolan-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(C4CCOC4)cc32)OC1
InChIInChI=1S/C25H31N3O4/c1-16(2)32-20-6-8-23(31-15-20)25(29)28-13-18-4-3-10-26-24(18)27-21-7-5-17(12-22(21)28)19-9-11-30-14-19/h3-5,7,10,12,16,19-20,23H,6,8-9,11,13-15H2,1-2H3,(H,26,27)/t19?,20-,23+/m0/s1
InChIKeyNNQGLGHPSIIXHH-AVVPKOCDSA-N
XLogP4.15
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [8-(oxolan-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-(oxolan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 121389566) is [8-(oxolan-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-(oxolan-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-(oxolan-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(C4CCOC4)cc32)OC1.
What is the InChIKey of [8-(oxolan-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 NNQGLGHPSIIXHH-AVVPKOCDSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16(2)32-20-6-8-23(31-15-20)25(29)28-13-18-4-3-10-26-24(18)27-21-7-5-17(12-22(21)28)19-9-11-30-14-19/h3-5,7,10,12,16,19-20,23H,6,8-9,11,13-15H2,1-2H3,(H,26,27)/t19?,20-,23+/m0/s1.
What are the key properties of [8-(oxolan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-(oxolan-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 437.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(oxolan-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 121389566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).