1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one

C37H45FN4O2 — CID 176943268

IUPAC1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCCc2c3c(n(-c4ccc(C5CC5)cc4)c2C)CCN(C(=O)c2cnc(C(C)(F)CC)cc2N)C3CCC1
InChIInChI=1S/C37H45FN4O2/c1-5-33(43)26-9-7-11-28-23(3)42(27-17-15-25(16-18-27)24-13-14-24)32-19-20-41(31(35(28)32)12-8-10-26)36(44)29-22-40-34(21-30(29)39)37(4,38)6-2/h5,15-18,21-22,24,26,31H,1,6-14,19-20H2,2-4H3,(H2,39,40)
InChIKeyVDUVSOCXMVGOCM-UHFFFAOYSA-N
MW596.79 g/mol
LogP7.85
Rot. Bonds7

About 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one

1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one (PubChem CID 176943268) has the molecular formula C37H45FN4O2 and a molecular weight of 596.79 g/mol. Its IUPAC name is 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one
PubChem CID176943268
Molecular FormulaC37H45FN4O2
Molecular Weight596.79 g/mol
Exact Mass596.35
IUPAC Name1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCCc2c3c(n(-c4ccc(C5CC5)cc4)c2C)CCN(C(=O)c2cnc(C(C)(F)CC)cc2N)C3CCC1
InChIInChI=1S/C37H45FN4O2/c1-5-33(43)26-9-7-11-28-23(3)42(27-17-15-25(16-18-27)24-13-14-24)32-19-20-41(31(35(28)32)12-8-10-26)36(44)29-22-40-34(21-30(29)39)37(4,38)6-2/h5,15-18,21-22,24,26,31H,1,6-14,19-20H2,2-4H3,(H2,39,40)
InChIKeyVDUVSOCXMVGOCM-UHFFFAOYSA-N
XLogP7.85
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one (CID 176943268) is 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one is C=CC(=O)C1CCCc2c3c(n(-c4ccc(C5CC5)cc4)c2C)CCN(C(=O)c2cnc(C(C)(F)CC)cc2N)C3CCC1.
What is the InChIKey of 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one?
The InChIKey is VDUVSOCXMVGOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN4O2/c1-5-33(43)26-9-7-11-28-23(3)42(27-17-15-25(16-18-27)24-13-14-24)32-19-20-41(31(35(28)32)12-8-10-26)36(44)29-22-40-34(21-30(29)39)37(4,38)6-2/h5,15-18,21-22,24,26,31H,1,6-14,19-20H2,2-4H3,(H2,39,40).
What are the key properties of 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one?
1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one has a molecular weight of 596.79 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[15-[4-amino-6-(2-fluorobutan-2-yl)pyridine-3-carbonyl]-11-(4-cyclopropylphenyl)-10-methyl-11,15-diazatricyclo[7.6.1.012,16]hexadeca-9,12(16)-dien-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176943268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).