9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C30H37F2N3O2 — CID 68936353

IUPAC9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCCN(CC)CCN1CCn2c(c([C@@H]3CCCC[C@H]3F)c3ccc(C(=O)O)cc32)-c2cc(F)ccc2C1
InChIInChI=1S/C30H37F2N3O2/c1-3-33(4-2)13-14-34-15-16-35-27-17-20(30(36)37)10-12-24(27)28(23-7-5-6-8-26(23)32)29(35)25-18-22(31)11-9-21(25)19-34/h9-12,17-18,23,26H,3-8,13-16,19H2,1-2H3,(H,36,37)/t23-,26-/m1/s1
InChIKeyKAARQFKIABYKRT-ZEQKJWHPSA-N
MW509.64 g/mol
LogP6.30
Rot. Bonds7

About 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 68936353) has the molecular formula C30H37F2N3O2 and a molecular weight of 509.64 g/mol. Its IUPAC name is 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID68936353
Molecular FormulaC30H37F2N3O2
Molecular Weight509.64 g/mol
Exact Mass509.29
IUPAC Name9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESCCN(CC)CCN1CCn2c(c([C@@H]3CCCC[C@H]3F)c3ccc(C(=O)O)cc32)-c2cc(F)ccc2C1
InChIInChI=1S/C30H37F2N3O2/c1-3-33(4-2)13-14-34-15-16-35-27-17-20(30(36)37)10-12-24(27)28(23-7-5-6-8-26(23)32)29(35)25-18-22(31)11-9-21(25)19-34/h9-12,17-18,23,26H,3-8,13-16,19H2,1-2H3,(H,36,37)/t23-,26-/m1/s1
InChIKeyKAARQFKIABYKRT-ZEQKJWHPSA-N
XLogP6.30
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 68936353) is 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CCN(CC)CCN1CCn2c(c([C@@H]3CCCC[C@H]3F)c3ccc(C(=O)O)cc32)-c2cc(F)ccc2C1.
What is the InChIKey of 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is KAARQFKIABYKRT-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H37F2N3O2/c1-3-33(4-2)13-14-34-15-16-35-27-17-20(30(36)37)10-12-24(27)28(23-7-5-6-8-26(23)32)29(35)25-18-22(31)11-9-21(25)19-34/h9-12,17-18,23,26H,3-8,13-16,19H2,1-2H3,(H,36,37)/t23-,26-/m1/s1.
What are the key properties of 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 509.64 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 68936353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).