(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

C28H36F2N4O3 — CID 154974325

IUPAC(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
SMILESCCO[C@H]1CC[C@H](COCN2Cc3cccnc3Nc3ccc(N4C[C@H]5CC[C@@H]4CO5)cc32)CC1(F)F
InChIInChI=1S/C28H36F2N4O3/c1-2-36-26-10-5-19(13-28(26,29)30)16-35-18-33-14-20-4-3-11-31-27(20)32-24-9-7-21(12-25(24)33)34-15-23-8-6-22(34)17-37-23/h3-4,7,9,11-12,19,22-23,26H,2,5-6,8,10,13-18H2,1H3,(H,31,32)/t19-,22+,23+,26-/m0/s1
InChIKeyPWAYCXWIANRPLQ-YCUIJWHHSA-N
MW514.62 g/mol
LogP5.33
Rot. Bonds7

About (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

(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 (PubChem CID 154974325) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154974325
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name(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
SMILESCCO[C@H]1CC[C@H](COCN2Cc3cccnc3Nc3ccc(N4C[C@H]5CC[C@@H]4CO5)cc32)CC1(F)F
InChIInChI=1S/C28H36F2N4O3/c1-2-36-26-10-5-19(13-28(26,29)30)16-35-18-33-14-20-4-3-11-31-27(20)32-24-9-7-21(12-25(24)33)34-15-23-8-6-22(34)17-37-23/h3-4,7,9,11-12,19,22-23,26H,2,5-6,8,10,13-18H2,1H3,(H,31,32)/t19-,22+,23+,26-/m0/s1
InChIKeyPWAYCXWIANRPLQ-YCUIJWHHSA-N
XLogP5.33
TPSA59.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]1CC[C@H](COCN2Cc3cccnc3Nc3ccc(N4C[C@H]5CC[C@@H]4CO5)cc32)CC1(F)F.
What is the InChIKey of (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?
The InChIKey is PWAYCXWIANRPLQ-YCUIJWHHSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-2-36-26-10-5-19(13-28(26,29)30)16-35-18-33-14-20-4-3-11-31-27(20)32-24-9-7-21(12-25(24)33)34-15-23-8-6-22(34)17-37-23/h3-4,7,9,11-12,19,22-23,26H,2,5-6,8,10,13-18H2,1H3,(H,31,32)/t19-,22+,23+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154974325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).