10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

C34H36FN5O4S — CID 58043668

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H36FN5O4S/c1-34(2)15-25-23-6-7-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)38(3)18-20)37-30-5-4-22(17-36-30)39-8-10-44-11-9-39/h4-5,12-14,17-18,41H,6-11,15-16,19H2,1-3H3,(H,36,37)
InChIKeyDAPOORKIDRFGKQ-UHFFFAOYSA-N
MW629.76 g/mol
LogP5.05
Rot. Bonds6

About 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 58043668) has the molecular formula C34H36FN5O4S and a molecular weight of 629.76 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID58043668
Molecular FormulaC34H36FN5O4S
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H36FN5O4S/c1-34(2)15-25-23-6-7-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)38(3)18-20)37-30-5-4-22(17-36-30)39-8-10-44-11-9-39/h4-5,12-14,17-18,41H,6-11,15-16,19H2,1-3H3,(H,36,37)
InChIKeyDAPOORKIDRFGKQ-UHFFFAOYSA-N
XLogP5.05
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 58043668) is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.
What is the SMILES notation for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is Cn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is DAPOORKIDRFGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4S/c1-34(2)15-25-23-6-7-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)38(3)18-20)37-30-5-4-22(17-36-30)39-8-10-44-11-9-39/h4-5,12-14,17-18,41H,6-11,15-16,19H2,1-3H3,(H,36,37).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one has a molecular weight of 629.76 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is sourced from PubChem (CID 58043668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).