8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine

C54H58BClN6O6 — CID 159844073

IUPAC8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2ccnc(N3CCOCC3)c2)OC1(C)C.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccnc(N4CCOCC4)c3)ccc1C2.Cc1ccc2c(c1)NC(=O)c1cc(Cl)ccc1C2
InChIInChI=1S/C24H23N3O2.C15H23BN2O3.C15H12ClNO/c1-16-2-3-20-13-19-5-4-17(14-21(19)24(28)26-22(20)12-16)18-6-7-25-23(15-18)27-8-10-29-11-9-27;1-14(2)15(3,4)21-16(20-14)12-5-6-17-13(11-12)18-7-9-19-10-8-18;1-9-2-3-11-7-10-4-5-12(16)8-13(10)15(18)17-14(11)6-9/h2-7,12,14-15H,8-11,13H2,1H3,(H,26,28);5-6,11H,7-10H2,1-4H3;2-6,8H,7H2,1H3,(H,17,18)
InChIKeyNPBKJZXVEPDIEE-UHFFFAOYSA-N
MW933.36 g/mol
LogP9.07
Rot. Bonds4

About 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine

8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine (PubChem CID 159844073) has the molecular formula C54H58BClN6O6 and a molecular weight of 933.36 g/mol. Its IUPAC name is 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
PubChem CID159844073
Molecular FormulaC54H58BClN6O6
Molecular Weight933.36 g/mol
Exact Mass932.42
IUPAC Name8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2ccnc(N3CCOCC3)c2)OC1(C)C.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccnc(N4CCOCC4)c3)ccc1C2.Cc1ccc2c(c1)NC(=O)c1cc(Cl)ccc1C2
InChIInChI=1S/C24H23N3O2.C15H23BN2O3.C15H12ClNO/c1-16-2-3-20-13-19-5-4-17(14-21(19)24(28)26-22(20)12-16)18-6-7-25-23(15-18)27-8-10-29-11-9-27;1-14(2)15(3,4)21-16(20-14)12-5-6-17-13(11-12)18-7-9-19-10-8-18;1-9-2-3-11-7-10-4-5-12(16)8-13(10)15(18)17-14(11)6-9/h2-7,12,14-15H,8-11,13H2,1H3,(H,26,28);5-6,11H,7-10H2,1-4H3;2-6,8H,7H2,1H3,(H,17,18)
InChIKeyNPBKJZXVEPDIEE-UHFFFAOYSA-N
XLogP9.07
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.36
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine with MolForge

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Related Compounds

8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 139479185
4-[4-(2-methyl-5-nitroso-3-pyridinyl)-2-pyridinyl]morpholine
CID 168928475
4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 175593108
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]morpholine
CID 130153349
4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine
CID 91759027
3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 59003065
4-bromo-2-chloropyridine;2-chloro-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridine;piperidine;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
CID 161351990
2-chloro-7-methyl-10H-anthracen-9-one
CID 11806832
(3R)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 165002599
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 67061351
4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
CID 147347753
4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-yl]morpholine
CID 156726497

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The IUPAC name of 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine (CID 159844073) is 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine is CC1(C)OB(c2ccnc(N3CCOCC3)c2)OC1(C)C.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccnc(N4CCOCC4)c3)ccc1C2.Cc1ccc2c(c1)NC(=O)c1cc(Cl)ccc1C2.
What is the InChIKey of 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The InChIKey is NPBKJZXVEPDIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C15H23BN2O3.C15H12ClNO/c1-16-2-3-20-13-19-5-4-17(14-21(19)24(28)26-22(20)12-16)18-6-7-25-23(15-18)27-8-10-29-11-9-27;1-14(2)15(3,4)21-16(20-14)12-5-6-17-13(11-12)18-7-9-19-10-8-18;1-9-2-3-11-7-10-4-5-12(16)8-13(10)15(18)17-14(11)6-9/h2-7,12,14-15H,8-11,13H2,1H3,(H,26,28);5-6,11H,7-10H2,1-4H3;2-6,8H,7H2,1H3,(H,17,18).
What are the key properties of 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine has a molecular weight of 933.36 g/mol, XLogP of 9.07, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one;3-methyl-8-(2-morpholin-4-yl-4-pyridinyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 159844073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).