N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine

C46H55ClF4N10O — CID 176936032

About N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine

N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine (PubChem CID 176936032) has the molecular formula C46H55ClF4N10O and a molecular weight of 875.46 g/mol. Its IUPAC name is N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine.

Molecular Properties

• Compound Name: N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine
• PubChem CID: 176936032
• Molecular Formula: C46H55ClF4N10O
• Molecular Weight: 875.46 g/mol
• Exact Mass: 874.42
• IUPAC Name: N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine
• SMILES: C=CC(CCC(=C)NC)c1nn(C)c2cc(C3CCN(CC4(F)CCN(c5ncc(Cl)c(Nc6cc7c(cc6F)N(C)C(=C)C6=C7NC(C)C(F)(F)CO6)n5)CC4)CC3)ccc12
• InChI: InChI=1S/C46H55ClF4N10O/c1-8-30(10-9-27(2)52-5)40-33-12-11-32(21-39(33)59(7)57-40)31-13-17-60(18-14-31)25-45(49)15-19-61(20-16-45)44-53-24-35(47)43(56-44)55-37-22-34-38(23-36(37)48)58(6)28(3)42-41(34)54-29(4)46(50,51)26-62-42/h8,11-12,21-24,29-31,52,54H,1-3,9-10,13-20,25-26H2,4-7H3,(H,53,55,56)
• InChIKey: GYVWEWQDHPWPOS-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 98.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.46
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine?

The IUPAC name of N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine (CID 176936032) is N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine.

What is the SMILES notation for N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine?

The canonical SMILES for N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine is C=CC(CCC(=C)NC)c1nn(C)c2cc(C3CCN(CC4(F)CCN(c5ncc(Cl)c(Nc6cc7c(cc6F)N(C)C(=C)C6=C7NC(C)C(F)(F)CO6)n5)CC4)CC3)ccc12.

What is the InChIKey of N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine?

The InChIKey is GYVWEWQDHPWPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClF4N10O/c1-8-30(10-9-27(2)52-5)40-33-12-11-32(21-39(33)59(7)57-40)31-13-17-60(18-14-31)25-45(49)15-19-61(20-16-45)44-53-24-35(47)43(56-44)55-37-22-34-38(23-36(37)48)58(6)28(3)42-41(34)54-29(4)46(50,51)26-62-42/h8,11-12,21-24,29-31,52,54H,1-3,9-10,13-20,25-26H2,4-7H3,(H,53,55,56).

What are the key properties of N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine?

N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine has a molecular weight of 875.46 g/mol, XLogP of 9.15, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[4-fluoro-4-[[4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-3,3,9-trifluoro-2,7-dimethyl-6-methylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-amine is sourced from PubChem (CID 176936032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).