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

C26H33N3O4 — CID 121389303

IUPAC[8-[(2R,3R)-2-methyloxolan-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([C@H]4CCO[C@@H]4C)cc32)OC1
InChIInChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21+,24-/m1/s1
InChIKeyYDXBXDSZTRZPOO-OTXOCUIESA-N
MW451.57 g/mol
LogP4.54
Rot. Bonds4

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

[8-[(2R,3R)-2-methyloxolan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (PubChem CID 121389303) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [8-[(2R,3R)-2-methyloxolan-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-[(2R,3R)-2-methyloxolan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
PubChem CID121389303
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[8-[(2R,3R)-2-methyloxolan-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([C@H]4CCO[C@@H]4C)cc32)OC1
InChIInChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21+,24-/m1/s1
InChIKeyYDXBXDSZTRZPOO-OTXOCUIESA-N
XLogP4.54
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-[(2R,3R)-2-methyloxolan-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-[(2R,3R)-2-methyloxolan-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-[(2R,3R)-2-methyloxolan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone (CID 121389303) is [8-[(2R,3R)-2-methyloxolan-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-[(2R,3R)-2-methyloxolan-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-[(2R,3R)-2-methyloxolan-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([C@H]4CCO[C@@H]4C)cc32)OC1.
What is the InChIKey of [8-[(2R,3R)-2-methyloxolan-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 YDXBXDSZTRZPOO-OTXOCUIESA-N. The full InChI is InChI=1S/C26H33N3O4/c1-16(2)33-20-7-9-24(32-15-20)26(30)29-14-19-5-4-11-27-25(19)28-22-8-6-18(13-23(22)29)21-10-12-31-17(21)3/h4-6,8,11,13,16-17,20-21,24H,7,9-10,12,14-15H2,1-3H3,(H,27,28)/t17-,20+,21+,24-/m1/s1.
What are the key properties of [8-[(2R,3R)-2-methyloxolan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone?
[8-[(2R,3R)-2-methyloxolan-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 451.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2R,3R)-2-methyloxolan-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 121389303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).