2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile

C23H26N4O3 — CID 121389653

IUPAC2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(CC#N)cc32)OC1
InChIInChI=1S/C23H26N4O3/c1-15(2)30-18-6-8-21(29-14-18)23(28)27-13-17-4-3-11-25-22(17)26-19-7-5-16(9-10-24)12-20(19)27/h3-5,7,11-12,15,18,21H,6,8-9,13-14H2,1-2H3,(H,25,26)/t18-,21+/m0/s1
InChIKeyRLAAZMRYARSJIX-GHTZIAJQSA-N
MW406.49 g/mol
LogP3.71
Rot. Bonds4

About 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile

2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile (PubChem CID 121389653) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile
PubChem CID121389653
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(CC#N)cc32)OC1
InChIInChI=1S/C23H26N4O3/c1-15(2)30-18-6-8-21(29-14-18)23(28)27-13-17-4-3-11-25-22(17)26-19-7-5-16(9-10-24)12-20(19)27/h3-5,7,11-12,15,18,21H,6,8-9,13-14H2,1-2H3,(H,25,26)/t18-,21+/m0/s1
InChIKeyRLAAZMRYARSJIX-GHTZIAJQSA-N
XLogP3.71
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile with MolForge

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Related Compounds

[8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 166628994
US10442819, Example 12
CID 121389564
IDH1 Inhibitor 5
CID 121389678
US10399972, Example 37
CID 129080729
[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 145303948
[8-(Oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166626495
[3-fluoro-8-(1-methylpyrazol-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 166632155
[8-(1,4-dioxan-2-yl)-3-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 166634447
US10442819, Example 484
CID 121379667
US10442819, Example 518
CID 121379717
US10442819, Example 5
CID 121379729
US10442819, Example 7
CID 121379772

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile?
The IUPAC name of 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile (CID 121389653) is 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile.
What is the SMILES notation for 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile?
The canonical SMILES for 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile is CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(CC#N)cc32)OC1.
What is the InChIKey of 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile?
The InChIKey is RLAAZMRYARSJIX-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15(2)30-18-6-8-21(29-14-18)23(28)27-13-17-4-3-11-25-22(17)26-19-7-5-16(9-10-24)12-20(19)27/h3-5,7,11-12,15,18,21H,6,8-9,13-14H2,1-2H3,(H,25,26)/t18-,21+/m0/s1.
What are the key properties of 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile?
2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile has a molecular weight of 406.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,5S)-5-propan-2-yloxyoxane-2-carbonyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]acetonitrile is sourced from PubChem (CID 121389653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).