5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one

C27H27ClFN5O — CID 123935340

IUPAC5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one
SMILESCCC1=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5cccc(F)n5)cc4)c3Cl)N2C2CCCC2C1
InChIInChI=1S/C27H27ClFN5O/c1-3-17-14-19-6-4-8-21(19)34-25-23(27(35)32(2)26(17)34)24(28)33(31-25)15-16-10-12-18(13-11-16)20-7-5-9-22(29)30-20/h5,7,9-13,19,21H,3-4,6,8,14-15H2,1-2H3
InChIKeyDCSVBHKAWVILPP-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.87
Rot. Bonds4

About 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one

5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one (PubChem CID 123935340) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one
PubChem CID123935340
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one
SMILESCCC1=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5cccc(F)n5)cc4)c3Cl)N2C2CCCC2C1
InChIInChI=1S/C27H27ClFN5O/c1-3-17-14-19-6-4-8-21(19)34-25-23(27(35)32(2)26(17)34)24(28)33(31-25)15-16-10-12-18(13-11-16)20-7-5-9-22(29)30-20/h5,7,9-13,19,21H,3-4,6,8,14-15H2,1-2H3
InChIKeyDCSVBHKAWVILPP-UHFFFAOYSA-N
XLogP5.87
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one?
The IUPAC name of 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one (CID 123935340) is 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one?
The canonical SMILES for 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one is CCC1=C2N(C)C(=O)c3c(nn(Cc4ccc(-c5cccc(F)n5)cc4)c3Cl)N2C2CCCC2C1.
What is the InChIKey of 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one?
The InChIKey is DCSVBHKAWVILPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-3-17-14-19-6-4-8-21(19)34-25-23(27(35)32(2)26(17)34)24(28)33(31-25)15-16-10-12-18(13-11-16)20-7-5-9-22(29)30-20/h5,7,9-13,19,21H,3-4,6,8,14-15H2,1-2H3.
What are the key properties of 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one?
5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one has a molecular weight of 492.00 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-10-ethyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-2,5,9-trien-7-one is sourced from PubChem (CID 123935340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).