[4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

C25H30F2N4O3 — CID 121389596

IUPAC[4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCC(OCC(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C25H30F2N4O3/c26-23(27)16-34-20-6-3-17(4-7-20)25(32)31-15-18-2-1-9-28-24(18)29-21-8-5-19(14-22(21)31)30-10-12-33-13-11-30/h1-2,5,8-9,14,17,20,23H,3-4,6-7,10-13,15-16H2,(H,28,29)
InChIKeyGSRRGVBTYOHXMX-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.35
Rot. Bonds5

About [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

[4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121389596) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121389596
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name[4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCC(OCC(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C25H30F2N4O3/c26-23(27)16-34-20-6-3-17(4-7-20)25(32)31-15-18-2-1-9-28-24(18)29-21-8-5-19(14-22(21)31)30-10-12-33-13-11-30/h1-2,5,8-9,14,17,20,23H,3-4,6-7,10-13,15-16H2,(H,28,29)
InChIKeyGSRRGVBTYOHXMX-UHFFFAOYSA-N
XLogP4.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 121389596) is [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is O=C(C1CCC(OCC(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is GSRRGVBTYOHXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c26-23(27)16-34-20-6-3-17(4-7-20)25(32)31-15-18-2-1-9-28-24(18)29-21-8-5-19(14-22(21)31)30-10-12-33-13-11-30/h1-2,5,8-9,14,17,20,23H,3-4,6-7,10-13,15-16H2,(H,28,29).
What are the key properties of [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 472.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethoxy)cyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121389596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).