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

C24H29F2N5O2 — CID 121379751

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCN(CC(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C24H29F2N5O2/c25-22(26)16-29-8-5-17(6-9-29)24(32)31-15-18-2-1-7-27-23(18)28-20-4-3-19(14-21(20)31)30-10-12-33-13-11-30/h1-4,7,14,17,22H,5-6,8-13,15-16H2,(H,27,28)
InChIKeyGVIFAZVALCBLFV-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.49
Rot. Bonds4

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

[1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121379751) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121379751
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCN(CC(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C24H29F2N5O2/c25-22(26)16-29-8-5-17(6-9-29)24(32)31-15-18-2-1-7-27-23(18)28-20-4-3-19(14-21(20)31)30-10-12-33-13-11-30/h1-4,7,14,17,22H,5-6,8-13,15-16H2,(H,27,28)
InChIKeyGVIFAZVALCBLFV-UHFFFAOYSA-N
XLogP3.49
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 121379751) is [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is O=C(C1CCN(CC(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is GVIFAZVALCBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c25-22(26)16-29-8-5-17(6-9-29)24(32)31-15-18-2-1-7-27-23(18)28-20-4-3-19(14-21(20)31)30-10-12-33-13-11-30/h1-4,7,14,17,22H,5-6,8-13,15-16H2,(H,27,28).
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 457.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)piperidin-4-yl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121379751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).