1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone

C25H24BrClN4O — CID 10553781

IUPAC1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H24BrClN4O/c26-20-14-19-2-1-18-15-21(27)3-4-22(18)25(24(19)29-16-20)31-11-9-30(10-12-31)23(32)13-17-5-7-28-8-6-17/h3-8,14-16,25H,1-2,9-13H2
InChIKeyCXHRDHMBLZINQP-UHFFFAOYSA-N
MW511.85 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 10553781) has the molecular formula C25H24BrClN4O and a molecular weight of 511.85 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone
PubChem CID10553781
Molecular FormulaC25H24BrClN4O
Molecular Weight511.85 g/mol
Exact Mass510.08
IUPAC Name1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C25H24BrClN4O/c26-20-14-19-2-1-18-15-21(27)3-4-22(18)25(24(19)29-16-20)31-11-9-30(10-12-31)23(32)13-17-5-7-28-8-6-17/h3-8,14-16,25H,1-2,9-13H2
InChIKeyCXHRDHMBLZINQP-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone with MolForge

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Related Compounds

Lonafarnib
CID 148195
Sch 37370
CID 60680
4-{2-[4-(3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-B]pyridin-11-YL)piperidin-1-YL]-2-oxoethyl}piperidine-1-carboxamide
CID 9852353
Sch 40338
CID 9950564
4-[2-[4-[(2S)-6,15-Dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10146069
[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl](5-methyl-3-pyridinyl)methanone
CID 10365366
4-(2-{4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 9809539
Sch-44342
CID 9845545
4-(2-{4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 9917374
4-[2-(4-{6-Bromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}piperazin-1-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 9959504
4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperazin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 10054901
N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10122788

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone (CID 10553781) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is CXHRDHMBLZINQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O/c26-20-14-19-2-1-18-15-21(27)3-4-22(18)25(24(19)29-16-20)31-11-9-30(10-12-31)23(32)13-17-5-7-28-8-6-17/h3-8,14-16,25H,1-2,9-13H2.
What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone?
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 511.85 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 10553781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).