(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone

C25H28F3N5O2 — CID 121383437

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
SMILESO=C(C1[C@@H]2C[C@H]1CN(CC(F)(F)F)C2)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-12-17-10-18(13-31)22(17)24(34)33-14-16-2-1-5-29-23(16)30-20-4-3-19(11-21(20)33)32-6-8-35-9-7-32/h1-5,11,17-18,22H,6-10,12-15H2,(H,29,30)/t17-,18+,22?
InChIKeyXSRWMKUIIODORQ-VSOVRNOCSA-N
MW487.53 g/mol
LogP3.64
Rot. Bonds3

About (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone (PubChem CID 121383437) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
PubChem CID121383437
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
SMILESO=C(C1[C@@H]2C[C@H]1CN(CC(F)(F)F)C2)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-12-17-10-18(13-31)22(17)24(34)33-14-16-2-1-5-29-23(16)30-20-4-3-19(11-21(20)33)32-6-8-35-9-7-32/h1-5,11,17-18,22H,6-10,12-15H2,(H,29,30)/t17-,18+,22?
InChIKeyXSRWMKUIIODORQ-VSOVRNOCSA-N
XLogP3.64
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone with MolForge

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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)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone?
The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone (CID 121383437) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone is O=C(C1[C@@H]2C[C@H]1CN(CC(F)(F)F)C2)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone?
The InChIKey is XSRWMKUIIODORQ-VSOVRNOCSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-12-17-10-18(13-31)22(17)24(34)33-14-16-2-1-5-29-23(16)30-20-4-3-19(11-21(20)33)32-6-8-35-9-7-32/h1-5,11,17-18,22H,6-10,12-15H2,(H,29,30)/t17-,18+,22?.
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone has a molecular weight of 487.53 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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)-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone is sourced from PubChem (CID 121383437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).