2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine

C78H77BrCl4F7N13O5 — CID 158222120

About 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine

2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine (PubChem CID 158222120) has the molecular formula C78H77BrCl4F7N13O5 and a molecular weight of 1631.26 g/mol. Its IUPAC name is 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine.

Molecular Properties

• Compound Name: 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine
• PubChem CID: 158222120
• Molecular Formula: C78H77BrCl4F7N13O5
• Molecular Weight: 1631.26 g/mol
• Exact Mass: 1627.40
• IUPAC Name: 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCC[C@@H]3C)ncnc2c1F.COc1cccc(F)c1Br.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1ncnc2c(F)cc(Cl)cc12.O=c1[nH]cnc2c(F)cc(Cl)cc12
• InChI: InChI=1S/C22H19ClF2N4O2.C21H20ClF2N3O.C14H15ClFN3.C8H4ClFN2O.C7H6BrFO.C6H13N/c1-3-17(31)28-7-8-29(12(2)10-28)22-13-9-14(23)18(20(25)21(13)26-11-27-22)19-15(24)5-4-6-16(19)30;1-12-6-3-4-9-27(12)21-13-10-14(22)17(19(24)20(13)25-11-26-21)18-15(23)7-5-8-16(18)28-2;1-9-4-2-3-5-19(9)14-11-6-10(15)7-12(16)13(11)17-8-18-14;9-4-1-5-7(6(10)2-4)11-3-12-8(5)13;1-10-6-4-2-3-5(9)7(6)8;1-6-4-2-3-5-7-6/h3-6,9,11-12,30H,1,7-8,10H2,2H3;5,7-8,10-12H,3-4,6,9H2,1-2H3;6-9H,2-5H2,1H3;1-3H,(H,11,12,13);2-4H,1H3;6-7H,2-5H2,1H3/t2*12-;9-;;;6-/m000..0/s1
• InChIKey: GDJCCOLWDYKPDZ-RPCYMETISA-N
• XLogP: 19.03
• TPSA: 203.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.26
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine?

The IUPAC name of 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine (CID 158222120) is 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine.

What is the SMILES notation for 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine?

The canonical SMILES for 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCC[C@@H]3C)ncnc2c1F.COc1cccc(F)c1Br.C[C@H]1CCCCN1.C[C@H]1CCCCN1c1ncnc2c(F)cc(Cl)cc12.O=c1[nH]cnc2c(F)cc(Cl)cc12.

What is the InChIKey of 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine?

The InChIKey is GDJCCOLWDYKPDZ-RPCYMETISA-N. The full InChI is InChI=1S/C22H19ClF2N4O2.C21H20ClF2N3O.C14H15ClFN3.C8H4ClFN2O.C7H6BrFO.C6H13N/c1-3-17(31)28-7-8-29(12(2)10-28)22-13-9-14(23)18(20(25)21(13)26-11-27-22)19-15(24)5-4-6-16(19)30;1-12-6-3-4-9-27(12)21-13-10-14(22)17(19(24)20(13)25-11-26-21)18-15(23)7-5-8-16(18)28-2;1-9-4-2-3-5-19(9)14-11-6-10(15)7-12(16)13(11)17-8-18-14;9-4-1-5-7(6(10)2-4)11-3-12-8(5)13;1-10-6-4-2-3-5(9)7(6)8;1-6-4-2-3-5-7-6/h3-6,9,11-12,30H,1,7-8,10H2,2H3;5,7-8,10-12H,3-4,6,9H2,1-2H3;6-9H,2-5H2,1H3;1-3H,(H,11,12,13);2-4H,1H3;6-7H,2-5H2,1H3/t2*12-;9-;;;6-/m000..0/s1.

What are the key properties of 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine?

2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine has a molecular weight of 1631.26 g/mol, XLogP of 19.03, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-fluoro-3-methoxybenzene;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;6-chloro-8-fluoro-3H-quinazolin-4-one;(2S)-2-methylpiperidine is sourced from PubChem (CID 158222120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).