16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C32H40F2N6O5 — CID 155909070

IUPAC16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCN1CCN(C(=O)c2ncc(F)cc2F)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C32H40F2N6O5/c1-5-38-11-12-39(32(42)28-24(34)14-22(33)17-36-28)10-8-27(41)35-16-20-7-6-9-40(18-20)31-21(19-38)13-23-25(37-31)15-26(43-2)30(45-4)29(23)44-3/h13-15,17,20H,5-12,16,18-19H2,1-4H3,(H,35,41)
InChIKeyDCIXVHRJTNWQJU-UHFFFAOYSA-N
MW626.71 g/mol
LogP3.63
Rot. Bonds5

About 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155909070) has the molecular formula C32H40F2N6O5 and a molecular weight of 626.71 g/mol. Its IUPAC name is 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155909070
Molecular FormulaC32H40F2N6O5
Molecular Weight626.71 g/mol
Exact Mass626.30
IUPAC Name16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCN1CCN(C(=O)c2ncc(F)cc2F)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C32H40F2N6O5/c1-5-38-11-12-39(32(42)28-24(34)14-22(33)17-36-28)10-8-27(41)35-16-20-7-6-9-40(18-20)31-21(19-38)13-23-25(37-31)15-26(43-2)30(45-4)29(23)44-3/h13-15,17,20H,5-12,16,18-19H2,1-4H3,(H,35,41)
InChIKeyDCIXVHRJTNWQJU-UHFFFAOYSA-N
XLogP3.63
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

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Related Compounds

N-[({5-[(6,7-Dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}amino)carbonyl]-2,6-difluorobenzamide
CID 11591094
8-[4-(6,7-Dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510572
8-[4-(6,7-Dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510856
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621318
5-[3-fluoro-4-[7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621321
5-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621477
5-[4-(6,7-Dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one
CID 71621932
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71622610
[4-[[6,7-Dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 71738546
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523348
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523351
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523354

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155909070) is 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is CCN1CCN(C(=O)c2ncc(F)cc2F)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1.
What is the InChIKey of 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is DCIXVHRJTNWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O5/c1-5-38-11-12-39(32(42)28-24(34)14-22(33)17-36-28)10-8-27(41)35-16-20-7-6-9-40(18-20)31-21(19-38)13-23-25(37-31)15-26(43-2)30(45-4)29(23)44-3/h13-15,17,20H,5-12,16,18-19H2,1-4H3,(H,35,41).
What are the key properties of 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 626.71 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,5-difluoropyridine-2-carbonyl)-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155909070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).