N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide

C40H34BrCl5N8O2 — CID 161021022

About N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide

N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide (PubChem CID 161021022) has the molecular formula C40H34BrCl5N8O2 and a molecular weight of 915.93 g/mol. Its IUPAC name is N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
• PubChem CID: 161021022
• Molecular Formula: C40H34BrCl5N8O2
• Molecular Weight: 915.93 g/mol
• Exact Mass: 912.04
• IUPAC Name: N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(c2ncnc3c(Cl)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3cc(Br)ccc23)CC1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C20H17BrCl2N4O.C20H17Cl3N4O/c21-12-4-5-14-17(10-12)24-11-25-19(14)27-8-6-13(7-9-27)26-20(28)15-2-1-3-16(22)18(15)23;21-15-5-1-3-13(17(15)23)20(28)26-12-7-9-27(10-8-12)19-14-4-2-6-16(22)18(14)24-11-25-19/h1-5,10-11,13H,6-9H2,(H,26,28);1-6,11-12H,7-10H2,(H,26,28)
• InChIKey: TYJGWJYOSALMFQ-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.93
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?

The IUPAC name of N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide (CID 161021022) is N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide is O=C(NC1CCN(c2ncnc3c(Cl)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2ncnc3cc(Br)ccc23)CC1)c1cccc(Cl)c1Cl.

What is the InChIKey of N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?

The InChIKey is TYJGWJYOSALMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N4O.C20H17Cl3N4O/c21-12-4-5-14-17(10-12)24-11-25-19(14)27-8-6-13(7-9-27)26-20(28)15-2-1-3-16(22)18(15)23;21-15-5-1-3-13(17(15)23)20(28)26-12-7-9-27(10-8-12)19-14-4-2-6-16(22)18(14)24-11-25-19/h1-5,10-11,13H,6-9H2,(H,26,28);1-6,11-12H,7-10H2,(H,26,28).

What are the key properties of N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide?

N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide has a molecular weight of 915.93 g/mol, XLogP of 10.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-bromoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(8-chloroquinazolin-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 161021022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).