3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one

C25H27F2N3O2 — CID 171157271

IUPAC3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2c(F)cc(F)cc2c1=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H27F2N3O2/c26-17-10-18-22(20(27)11-17)28-12-19(24(18)31)25(32)30-7-3-4-14-8-15-9-16(23(14)30)13-29-6-2-1-5-21(15)29/h8,10-12,15-16,21,23H,1-7,9,13H2,(H,28,31)/t15?,16?,21-,23-/m1/s1
InChIKeyFQYMRQHBDQFETD-OFFOUUCCSA-N
MW439.51 g/mol
LogP3.84
Rot. Bonds1

About 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one

3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one (PubChem CID 171157271) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one
PubChem CID171157271
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one
SMILESO=C(c1c[nH]c2c(F)cc(F)cc2c1=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H27F2N3O2/c26-17-10-18-22(20(27)11-17)28-12-19(24(18)31)25(32)30-7-3-4-14-8-15-9-16(23(14)30)13-29-6-2-1-5-21(15)29/h8,10-12,15-16,21,23H,1-7,9,13H2,(H,28,31)/t15?,16?,21-,23-/m1/s1
InChIKeyFQYMRQHBDQFETD-OFFOUUCCSA-N
XLogP3.84
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one with MolForge

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Related Compounds

3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one
CID 124939093
7-chloro-3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1H-quinolin-4-one
CID 163090576
3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
CID 124939207
3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,7-dimethoxy-1H-quinolin-4-one
CID 154808968
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
(4-chloro-1H-indol-2-yl)-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 154808899
(4-chloro-1H-indol-2-yl)-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 122169639
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one?
The IUPAC name of 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one (CID 171157271) is 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one.
What is the SMILES notation for 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one?
The canonical SMILES for 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one is O=C(c1c[nH]c2c(F)cc(F)cc2c1=O)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one?
The InChIKey is FQYMRQHBDQFETD-OFFOUUCCSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c26-17-10-18-22(20(27)11-17)28-12-19(24(18)31)25(32)30-7-3-4-14-8-15-9-16(23(14)30)13-29-6-2-1-5-21(15)29/h8,10-12,15-16,21,23H,1-7,9,13H2,(H,28,31)/t15?,16?,21-,23-/m1/s1.
What are the key properties of 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one?
3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one has a molecular weight of 439.51 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one is sourced from PubChem (CID 171157271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).