2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile

C15H12BrCl2FN4 — CID 167581728

IUPAC2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile
SMILESN#CC[C@@H]1CCCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)C1
InChIInChI=1S/C15H12BrCl2FN4/c16-11-10(17)6-9-13(12(11)19)21-15(18)22-14(9)23-5-1-2-8(7-23)3-4-20/h6,8H,1-3,5,7H2/t8-/m0/s1
InChIKeyKZEMLPHAJQFIRP-QMMMGPOBSA-N
MW418.10 g/mol
LogP4.97
Rot. Bonds2

About 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile

2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile (PubChem CID 167581728) has the molecular formula C15H12BrCl2FN4 and a molecular weight of 418.10 g/mol. Its IUPAC name is 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile
PubChem CID167581728
Molecular FormulaC15H12BrCl2FN4
Molecular Weight418.10 g/mol
Exact Mass415.96
IUPAC Name2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile
SMILESN#CC[C@@H]1CCCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)C1
InChIInChI=1S/C15H12BrCl2FN4/c16-11-10(17)6-9-13(12(11)19)21-15(18)22-14(9)23-5-1-2-8(7-23)3-4-20/h6,8H,1-3,5,7H2/t8-/m0/s1
InChIKeyKZEMLPHAJQFIRP-QMMMGPOBSA-N
XLogP4.97
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.10
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile (CID 167581728) is 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile is N#CC[C@@H]1CCCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)C1.
What is the InChIKey of 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile?
The InChIKey is KZEMLPHAJQFIRP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12BrCl2FN4/c16-11-10(17)6-9-13(12(11)19)21-15(18)22-14(9)23-5-1-2-8(7-23)3-4-20/h6,8H,1-3,5,7H2/t8-/m0/s1.
What are the key properties of 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile?
2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile has a molecular weight of 418.10 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperidin-3-yl]acetonitrile is sourced from PubChem (CID 167581728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).