2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one

C63H54BrCl3N14O6 — CID 137052085

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one (PubChem CID 137052085) has the molecular formula C63H54BrCl3N14O6 and a molecular weight of 1289.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one
• PubChem CID: 137052085
• Molecular Formula: C63H54BrCl3N14O6
• Molecular Weight: 1289.48 g/mol
• Exact Mass: 1286.26
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one
• SMILES: CC1C=CN=C(Br)C1C1N=C(Nc2nc3ccccc3o2)N=C2CCC(c3ccc4c(c3)N(C)C(N=C3N=C5CCC(c6ccc7oc(NC8=NC(c9c(Cl)cccc9Cl)C9C(=O)CCCC9=N8)nc7c6)C(=O)C5C(C5CC=CN=C5Cl)N3)O4)C(=O)C21
• InChI: InChI=1S/C63H54BrCl3N14O6/c1-28-23-25-68-56(64)46(28)52-50-39(71-59(76-52)78-61-73-36-11-3-4-14-43(36)85-61)20-18-32(55(50)84)30-16-22-45-41(27-30)81(2)63(87-45)80-60-72-38-19-17-31(54(83)49(38)51(75-60)33-8-7-24-69-57(33)67)29-15-21-44-40(26-29)74-62(86-44)79-58-70-37-12-6-13-42(82)48(37)53(77-58)47-34(65)9-5-10-35(47)66/h3-5,7,9-11,14-16,21-28,31-33,46,48-53,63H,6,8,12-13,17-20H2,1-2H3,(H,75,80)(H,73,76,78)(H,74,77,79)
• InChIKey: KWOSNLDORDUXJK-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 250.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.48
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one (CID 137052085) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one is CC1C=CN=C(Br)C1C1N=C(Nc2nc3ccccc3o2)N=C2CCC(c3ccc4c(c3)N(C)C(N=C3N=C5CCC(c6ccc7oc(NC8=NC(c9c(Cl)cccc9Cl)C9C(=O)CCCC9=N8)nc7c6)C(=O)C5C(C5CC=CN=C5Cl)N3)O4)C(=O)C21.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one?

The InChIKey is KWOSNLDORDUXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BrCl3N14O6/c1-28-23-25-68-56(64)46(28)52-50-39(71-59(76-52)78-61-73-36-11-3-4-14-43(36)85-61)20-18-32(55(50)84)30-16-22-45-41(27-30)81(2)63(87-45)80-60-72-38-19-17-31(54(83)49(38)51(75-60)33-8-7-24-69-57(33)67)29-15-21-44-40(26-29)74-62(86-44)79-58-70-37-12-6-13-42(82)48(37)53(77-58)47-34(65)9-5-10-35(47)66/h3-5,7,9-11,14-16,21-28,31-33,46,48-53,63H,6,8,12-13,17-20H2,1-2H3,(H,75,80)(H,73,76,78)(H,74,77,79).

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one?

2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one has a molecular weight of 1289.48 g/mol, XLogP of 12.35, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-bromo-4-methyl-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2-chloro-3,4-dihydropyridin-3-yl)-6-[2-[[4-(2,6-dichlorophenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinazolin-2-yl]amino]-1,3-benzoxazol-5-yl]-5-oxo-3,4,4a,6,7,8-hexahydroquinazolin-2-ylidene]amino]-3-methyl-2H-1,3-benzoxazol-5-yl]-4a,6,7,8-tetrahydro-4H-quinazolin-5-one is sourced from PubChem (CID 137052085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).