[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C26H31FN4O3 — CID 140826986

IUPAC[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCCO[C@H]1C[C@@H](C(=O)N2Cc3cccnc3Nc3ccc(N4C[C@H]5CC[C@H]4CO5)cc32)C[C@@H]1F
InChIInChI=1S/C26H31FN4O3/c1-2-33-24-11-17(10-21(24)27)26(32)31-13-16-4-3-9-28-25(16)29-22-8-6-18(12-23(22)31)30-14-20-7-5-19(30)15-34-20/h3-4,6,8-9,12,17,19-21,24H,2,5,7,10-11,13-15H2,1H3,(H,28,29)/t17-,19-,20+,21-,24-/m0/s1
InChIKeyNKOAGOFEPIETAF-LBUOEMMASA-N
MW466.56 g/mol
LogP4.19
Rot. Bonds4

About [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 140826986) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID140826986
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCCO[C@H]1C[C@@H](C(=O)N2Cc3cccnc3Nc3ccc(N4C[C@H]5CC[C@H]4CO5)cc32)C[C@@H]1F
InChIInChI=1S/C26H31FN4O3/c1-2-33-24-11-17(10-21(24)27)26(32)31-13-16-4-3-9-28-25(16)29-22-8-6-18(12-23(22)31)30-14-20-7-5-19(30)15-34-20/h3-4,6,8-9,12,17,19-21,24H,2,5,7,10-11,13-15H2,1H3,(H,28,29)/t17-,19-,20+,21-,24-/m0/s1
InChIKeyNKOAGOFEPIETAF-LBUOEMMASA-N
XLogP4.19
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone with MolForge

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Related Compounds

[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389674
[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
(1R,4R)-5-[6-[[(1S,4S)-4-ethoxy-3,3-difluorocyclohexyl]methoxymethyl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-2-oxa-5-azabicyclo[2.2.2]octane
CID 154974325
[8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121389697
[9-fluoro-8-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 145303947
[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121389634
[8-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R,5S)-5-propan-2-yloxyoxan-2-yl]methanone
CID 121389581
(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094577
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethoxy)cyclohexyl]methanone
CID 121389497
[8-[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 121389857
(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094644
(8-methoxy-3-bicyclo[3.2.1]octanyl)-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 121383119

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 140826986) is [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is CCO[C@H]1C[C@@H](C(=O)N2Cc3cccnc3Nc3ccc(N4C[C@H]5CC[C@H]4CO5)cc32)C[C@@H]1F.
What is the InChIKey of [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is NKOAGOFEPIETAF-LBUOEMMASA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-2-33-24-11-17(10-21(24)27)26(32)31-13-16-4-3-9-28-25(16)29-22-8-6-18(12-23(22)31)30-14-20-7-5-19(30)15-34-20/h3-4,6,8-9,12,17,19-21,24H,2,5,7,10-11,13-15H2,1H3,(H,28,29)/t17-,19-,20+,21-,24-/m0/s1.
What are the key properties of [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
[(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 466.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-ethoxy-4-fluorocyclopentyl]-[8-[(1R,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 140826986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).