2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C76H80BBrN12O12 — CID 158119508

About 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 158119508) has the molecular formula C76H80BBrN12O12 and a molecular weight of 1444.26 g/mol. Its IUPAC name is 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• PubChem CID: 158119508
• Molecular Formula: C76H80BBrN12O12
• Molecular Weight: 1444.26 g/mol
• Exact Mass: 1442.53
• IUPAC Name: 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
• SMILES: Cn1cc(-c2cccc(N3CCNc4cc(C5CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.O=Cc1c(Br)cccc1N1CCNc2cc(C3CC3)ccc2C1=O
• InChI: InChI=1S/C35H34N6O5.C22H29BN4O5.C19H17BrN2O2/c1-39-20-25(18-30(35(39)45)38-32-10-8-24(19-37-32)33(43)40-13-15-46-16-14-40)26-3-2-4-31(28(26)21-42)41-12-11-36-29-17-23(22-5-6-22)7-9-27(29)34(41)44;1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;20-16-2-1-3-18(15(16)11-23)22-9-8-21-17-10-13(12-4-5-12)6-7-14(17)19(22)24/h2-4,7-10,17-22,36H,5-6,11-16H2,1H3,(H,37,38);6-7,12-14H,8-11H2,1-5H3,(H,24,25);1-3,6-7,10-12,21H,4-5,8-9H2
• InChIKey: FRKVRGFZCPJPLB-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 270.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.26
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The IUPAC name of 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 158119508) is 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

What is the SMILES notation for 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The canonical SMILES for 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(-c2cccc(N3CCNc4cc(C5CC5)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.O=Cc1c(Br)cccc1N1CCNc2cc(C3CC3)ccc2C1=O.

What is the InChIKey of 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

The InChIKey is FRKVRGFZCPJPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O5.C22H29BN4O5.C19H17BrN2O2/c1-39-20-25(18-30(35(39)45)38-32-10-8-24(19-37-32)33(43)40-13-15-46-16-14-40)26-3-2-4-31(28(26)21-42)41-12-11-36-29-17-23(22-5-6-22)7-9-27(29)34(41)44;1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27;20-16-2-1-3-18(15(16)11-23)22-9-8-21-17-10-13(12-4-5-12)6-7-14(17)19(22)24/h2-4,7-10,17-22,36H,5-6,11-16H2,1H3,(H,37,38);6-7,12-14H,8-11H2,1-5H3,(H,24,25);1-3,6-7,10-12,21H,4-5,8-9H2.

What are the key properties of 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?

2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1444.26 g/mol, XLogP of 9.93, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)benzaldehyde;2-(8-cyclopropyl-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]benzaldehyde;1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 158119508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).