9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C23H20ClN5O2 — CID 162026501

IUPAC9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccc(Cl)cc2N(C)c2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc21
InChIInChI=1S/C23H20ClN5O2/c1-28-19-11-15(24)5-8-18(19)22(31)29(2)20-12-25-23(27-21(20)28)26-16-6-3-14-10-17(30)7-4-13(14)9-16/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,25,26,27)
InChIKeyYVLCXCZWPYOCLO-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.29
Rot. Bonds2

About 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 162026501) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID162026501
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccc(Cl)cc2N(C)c2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc21
InChIInChI=1S/C23H20ClN5O2/c1-28-19-11-15(24)5-8-18(19)22(31)29(2)20-12-25-23(27-21(20)28)26-16-6-3-14-10-17(30)7-4-13(14)9-16/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,25,26,27)
InChIKeyYVLCXCZWPYOCLO-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
6-[[4-[4-(aminomethyl)piperidin-1-yl]-5-bromopyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one
CID 159668012
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145360460
9-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(9-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2,9-dimethyl-13-(4-methylsulfanylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate
CID 157211716
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561
3-(2,5-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138531588
2-(3-aminosulfanylanilino)-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167231813
6-amino-3,4-dihydro-1H-naphthalen-2-one;[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methanol;2,4-dichloro-5-fluoropyrimidine;6-[[5-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one;piperidin-4-ylmethanol
CID 159285437

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 162026501) is 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccc(Cl)cc2N(C)c2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc21.
What is the InChIKey of 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is YVLCXCZWPYOCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-28-19-11-15(24)5-8-18(19)22(31)29(2)20-12-25-23(27-21(20)28)26-16-6-3-14-10-17(30)7-4-13(14)9-16/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,25,26,27).
What are the key properties of 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 433.90 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5,11-dimethyl-2-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162026501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).