[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C28H35FN4O3 — CID 129080731

IUPAC[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cc(F)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIInChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)
InChIKeyCNUHIEXZNDMQEL-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.16
Rot. Bonds4

About [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 129080731) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID129080731
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cc(F)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIInChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)
InChIKeyCNUHIEXZNDMQEL-UHFFFAOYSA-N
XLogP5.16
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)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 [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 129080731) is [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cc(F)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1.
What is the InChIKey of [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is CNUHIEXZNDMQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31).
What are the key properties of [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 494.61 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 129080731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).