1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C16H21IN4O — CID 167292066

IUPAC1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCCC(I)C3)CC1
InChIInChI=1S/C16H21IN4O/c1-2-15(22)20-6-8-21(9-7-20)16-13-5-3-4-12(17)10-14(13)18-11-19-16/h2,11-12H,1,3-10H2
InChIKeyIRZSPJRLFGCPPP-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.99
Rot. Bonds2

About 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 167292066) has the molecular formula C16H21IN4O and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID167292066
Molecular FormulaC16H21IN4O
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC Name1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCCC(I)C3)CC1
InChIInChI=1S/C16H21IN4O/c1-2-15(22)20-6-8-21(9-7-20)16-13-5-3-4-12(17)10-14(13)18-11-19-16/h2,11-12H,1,3-10H2
InChIKeyIRZSPJRLFGCPPP-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 167292066) is 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CCCC(I)C3)CC1.
What is the InChIKey of 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IRZSPJRLFGCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN4O/c1-2-15(22)20-6-8-21(9-7-20)16-13-5-3-4-12(17)10-14(13)18-11-19-16/h2,11-12H,1,3-10H2.
What are the key properties of 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 412.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-iodo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167292066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).