(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone

C28H30N4O2 — CID 121383387

IUPAC(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone
SMILESO=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C28H30N4O2/c33-28(22-9-7-20-4-1-2-5-21(20)8-10-22)32-19-23-6-3-13-29-27(23)30-25-12-11-24(18-26(25)32)31-14-16-34-17-15-31/h1-6,11-13,18,22H,7-10,14-17,19H2,(H,29,30)
InChIKeyZGJIUUQQZUDAKL-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.70
Rot. Bonds2

About (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone

(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone (PubChem CID 121383387) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone.

Molecular Properties

Compound Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone
PubChem CID121383387
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone
SMILESO=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C28H30N4O2/c33-28(22-9-7-20-4-1-2-5-21(20)8-10-22)32-19-23-6-3-13-29-27(23)30-25-12-11-24(18-26(25)32)31-14-16-34-17-15-31/h1-6,11-13,18,22H,7-10,14-17,19H2,(H,29,30)
InChIKeyZGJIUUQQZUDAKL-UHFFFAOYSA-N
XLogP4.70
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone with MolForge

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Related Compounds

7-methyl-4-(3-(2-morpholinopyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317258
US10086000, Example 63
CID 121380037
US10442819, Example 300
CID 121389674
IDH1 Inhibitor 5
CID 121389678
US10442819, Example 191
CID 121389708
US10442819, Example 318
CID 121389859
US10399972, Example 62
CID 129080653
US10399972, Example 63
CID 129080715
US10399972, Example 13
CID 129080731
[3-Methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166625720
[5-methyl-8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 166630268
1-[(6-Aminopyridin-3-yl)methyl]-3-[(4-morpholin-4-ylphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
CID 11294005

Frequently Asked Questions

What is the IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
The IUPAC name of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone (CID 121383387) is (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone.
What is the SMILES notation for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
The canonical SMILES for (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone is O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
The InChIKey is ZGJIUUQQZUDAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-28(22-9-7-20-4-1-2-5-21(20)8-10-22)32-19-23-6-3-13-29-27(23)30-25-12-11-24(18-26(25)32)31-14-16-34-17-15-31/h1-6,11-13,18,22H,7-10,14-17,19H2,(H,29,30).
What are the key properties of (8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone has a molecular weight of 454.57 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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)-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone is sourced from PubChem (CID 121383387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).