(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone

C24H28F3N5O3 — CID 121379746

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CCO1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)16-30-7-5-21(35-13-8-30)23(33)32-15-17-2-1-6-28-22(17)29-19-4-3-18(14-20(19)32)31-9-11-34-12-10-31/h1-4,6,14,21H,5,7-13,15-16H2,(H,28,29)
InChIKeyQINMJTLRKLDGGI-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.16
Rot. Bonds3

About (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone (PubChem CID 121379746) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone
PubChem CID121379746
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone
SMILESO=C(C1CCN(CC(F)(F)F)CCO1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)16-30-7-5-21(35-13-8-30)23(33)32-15-17-2-1-6-28-22(17)29-19-4-3-18(14-20(19)32)31-9-11-34-12-10-31/h1-4,6,14,21H,5,7-13,15-16H2,(H,28,29)
InChIKeyQINMJTLRKLDGGI-UHFFFAOYSA-N
XLogP3.16
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone?
The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone (CID 121379746) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone is O=C(C1CCN(CC(F)(F)F)CCO1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone?
The InChIKey is QINMJTLRKLDGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c25-24(26,27)16-30-7-5-21(35-13-8-30)23(33)32-15-17-2-1-6-28-22(17)29-19-4-3-18(14-20(19)32)31-9-11-34-12-10-31/h1-4,6,14,21H,5,7-13,15-16H2,(H,28,29).
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone has a molecular weight of 491.51 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(2,2,2-trifluoroethyl)-1,4-oxazepan-7-yl]methanone is sourced from PubChem (CID 121379746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).