[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

C27H34N4O4 — CID 166628994

IUPAC[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
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)OC1
InChIInChI=1S/C27H34N4O4/c1-17(2)35-22-8-10-25(34-16-22)27(32)31-13-18-4-3-11-28-26(18)29-23-9-6-19(12-24(23)31)30-14-21-7-5-20(30)15-33-21/h3-4,6,9,11-12,17,20-22,25H,5,7-8,10,13-16H2,1-2H3,(H,28,29)/t20?,21?,22-,25+/m0/s1
InChIKeyUFGROHQRASPGIZ-BBLPBDBVSA-N
MW478.59 g/mol
LogP4.01
Rot. Bonds4

About [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

[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 (PubChem CID 166628994) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166628994
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name[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
SMILESCC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)OC1
InChIInChI=1S/C27H34N4O4/c1-17(2)35-22-8-10-25(34-16-22)27(32)31-13-18-4-3-11-28-26(18)29-23-9-6-19(12-24(23)31)30-14-21-7-5-20(30)15-33-21/h3-4,6,9,11-12,17,20-22,25H,5,7-8,10,13-16H2,1-2H3,(H,28,29)/t20?,21?,22-,25+/m0/s1
InChIKeyUFGROHQRASPGIZ-BBLPBDBVSA-N
XLogP4.01
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

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CID 145303948
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CID 166625720
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CID 166626459
CID 166626459

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)OC1.
What is the InChIKey of [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?
The InChIKey is UFGROHQRASPGIZ-BBLPBDBVSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17(2)35-22-8-10-25(34-16-22)27(32)31-13-18-4-3-11-28-26(18)29-23-9-6-19(12-24(23)31)30-14-21-7-5-20(30)15-33-21/h3-4,6,9,11-12,17,20-22,25H,5,7-8,10,13-16H2,1-2H3,(H,28,29)/t20?,21?,22-,25+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 478.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166628994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).