11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine

C27H24ClF2N5 — CID 156809620

IUPAC11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine
SMILESFc1ccc2c(c1)CCc1cc(F)ccc1N2C1CCCN(c2n[nH]c(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C27H24ClF2N5/c28-20-7-5-17(6-8-20)26-31-27(33-32-26)34-13-1-2-23(16-34)35-24-11-9-21(29)14-18(24)3-4-19-15-22(30)10-12-25(19)35/h5-12,14-15,23H,1-4,13,16H2,(H,31,32,33)
InChIKeyMQZNSJIQGXFBHF-UHFFFAOYSA-N
MW491.97 g/mol
LogP6.31
Rot. Bonds3

About 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine

11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 156809620) has the molecular formula C27H24ClF2N5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID156809620
Molecular FormulaC27H24ClF2N5
Molecular Weight491.97 g/mol
Exact Mass491.17
IUPAC Name11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine
SMILESFc1ccc2c(c1)CCc1cc(F)ccc1N2C1CCCN(c2n[nH]c(-c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C27H24ClF2N5/c28-20-7-5-17(6-8-20)26-31-27(33-32-26)34-13-1-2-23(16-34)35-24-11-9-21(29)14-18(24)3-4-19-15-22(30)10-12-25(19)35/h5-12,14-15,23H,1-4,13,16H2,(H,31,32,33)
InChIKeyMQZNSJIQGXFBHF-UHFFFAOYSA-N
XLogP6.31
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine (CID 156809620) is 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine is Fc1ccc2c(c1)CCc1cc(F)ccc1N2C1CCCN(c2n[nH]c(-c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is MQZNSJIQGXFBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5/c28-20-7-5-17(6-8-20)26-31-27(33-32-26)34-13-1-2-23(16-34)35-24-11-9-21(29)14-18(24)3-4-19-15-22(30)10-12-25(19)35/h5-12,14-15,23H,1-4,13,16H2,(H,31,32,33).
What are the key properties of 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine?
11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 491.97 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 156809620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).