(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one

C15H15ClN4O — CID 145360454

IUPAC(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one
SMILESC/C=C\C1=C2/C(=C\C)CCN2c2nc(Cl)ncc2NC1=O
InChIInChI=1S/C15H15ClN4O/c1-3-5-10-12-9(4-2)6-7-20(12)13-11(18-14(10)21)8-17-15(16)19-13/h3-5,8H,6-7H2,1-2H3,(H,18,21)/b5-3-,9-4-
InChIKeyYFLWQKCHPUXHFK-SIJZXUBCSA-N
MW302.77 g/mol
LogP3.07
Rot. Bonds1

About (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one

(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one (PubChem CID 145360454) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one.

Molecular Properties

Compound Name(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one
PubChem CID145360454
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one
SMILESC/C=C\C1=C2/C(=C\C)CCN2c2nc(Cl)ncc2NC1=O
InChIInChI=1S/C15H15ClN4O/c1-3-5-10-12-9(4-2)6-7-20(12)13-11(18-14(10)21)8-17-15(16)19-13/h3-5,8H,6-7H2,1-2H3,(H,18,21)/b5-3-,9-4-
InChIKeyYFLWQKCHPUXHFK-SIJZXUBCSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one with MolForge

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Related Compounds

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13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
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Frequently Asked Questions

What is the IUPAC name of (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one?
The IUPAC name of (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one (CID 145360454) is (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one.
What is the SMILES notation for (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one?
The canonical SMILES for (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one is C/C=C\C1=C2/C(=C\C)CCN2c2nc(Cl)ncc2NC1=O.
What is the InChIKey of (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one?
The InChIKey is YFLWQKCHPUXHFK-SIJZXUBCSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-3-5-10-12-9(4-2)6-7-20(12)13-11(18-14(10)21)8-17-15(16)19-13/h3-5,8H,6-7H2,1-2H3,(H,18,21)/b5-3-,9-4-.
What are the key properties of (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one?
(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one has a molecular weight of 302.77 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one is sourced from PubChem (CID 145360454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).