4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one

C28H33FN4O3S — CID 170616405

IUPAC4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one
SMILESC=S(=O)(C1=CN2C(=CCCC=C2c2cc(F)nc(NCc3ccn(C)c(=O)c3)c2)C=C1OC)C(C)(C)C
InChIInChI=1S/C28H33FN4O3S/c1-28(2,3)37(6,35)24-18-33-21(16-23(24)36-5)9-7-8-10-22(33)20-14-25(29)31-26(15-20)30-17-19-11-12-32(4)27(34)13-19/h9-16,18H,6-8,17H2,1-5H3,(H,30,31)
InChIKeyZMJODSJWRBQPIQ-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.75
Rot. Bonds6

About 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one

4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 170616405) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one
PubChem CID170616405
Molecular FormulaC28H33FN4O3S
Molecular Weight524.66 g/mol
Exact Mass524.23
IUPAC Name4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one
SMILESC=S(=O)(C1=CN2C(=CCCC=C2c2cc(F)nc(NCc3ccn(C)c(=O)c3)c2)C=C1OC)C(C)(C)C
InChIInChI=1S/C28H33FN4O3S/c1-28(2,3)37(6,35)24-18-33-21(16-23(24)36-5)9-7-8-10-22(33)20-14-25(29)31-26(15-20)30-17-19-11-12-32(4)27(34)13-19/h9-16,18H,6-8,17H2,1-5H3,(H,30,31)
InChIKeyZMJODSJWRBQPIQ-UHFFFAOYSA-N
XLogP4.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one (CID 170616405) is 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one is C=S(=O)(C1=CN2C(=CCCC=C2c2cc(F)nc(NCc3ccn(C)c(=O)c3)c2)C=C1OC)C(C)(C)C.
What is the InChIKey of 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one?
The InChIKey is ZMJODSJWRBQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-28(2,3)37(6,35)24-18-33-21(16-23(24)36-5)9-7-8-10-22(33)20-14-25(29)31-26(15-20)30-17-19-11-12-32(4)27(34)13-19/h9-16,18H,6-8,17H2,1-5H3,(H,30,31).
What are the key properties of 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one?
4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 524.66 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[3-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-2-methoxy-8,9-dihydropyrido[1,2-a]azepin-6-yl]-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 170616405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).