(5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

C27H29F2NO — CID 44560815

IUPAC(5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCCC(C)=C1C)Oc1c(F)cc(F)cc1-3
InChIInChI=1S/C27H29F2NO/c1-14-7-6-8-18(16(14)3)26-24-19(20-11-17(28)12-21(29)25(20)31-26)9-10-22-23(24)15(2)13-27(4,5)30-22/h9-13,18,26,30H,6-8H2,1-5H3/t18-,26-/m0/s1
InChIKeyKSNTUZZVDDRCSZ-QYBDOPJKSA-N
MW421.53 g/mol
LogP7.81
Rot. Bonds1

About (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

(5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline (PubChem CID 44560815) has the molecular formula C27H29F2NO and a molecular weight of 421.53 g/mol. Its IUPAC name is (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline.

Molecular Properties

Compound Name(5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
PubChem CID44560815
Molecular FormulaC27H29F2NO
Molecular Weight421.53 g/mol
Exact Mass421.22
IUPAC Name(5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCCC(C)=C1C)Oc1c(F)cc(F)cc1-3
InChIInChI=1S/C27H29F2NO/c1-14-7-6-8-18(16(14)3)26-24-19(20-11-17(28)12-21(29)25(20)31-26)9-10-22-23(24)15(2)13-27(4,5)30-22/h9-13,18,26,30H,6-8H2,1-5H3/t18-,26-/m0/s1
InChIKeyKSNTUZZVDDRCSZ-QYBDOPJKSA-N
XLogP7.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,9-difluoro-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 11741048
7,9-difluoro-2,2,4-trimethyl-5-prop-1-ynyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 10338016
5-(1-benzothiophen-2-yl)-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 10433652
ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate
CID 91283504
5-(3-ethylcyclohex-2-en-1-yl)-9-fluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 10341139
8-fluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-ol
CID 54332276
5-[(2-chlorophenyl)methylidene]-7,9-difluoro-2,2,4-trimethyl-1H-chromeno[3,4-f]quinoline
CID 69417493
2,2,4-trimethyl-5-propyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 54083505
(5R)-5-(4-chlorophenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 57286996
8-fluoro-10-methoxy-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 22314985
(5R)-5-(3-chlorophenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 57197402
[5-[(4-fluorophenyl)methyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-10-yl]methanol;[5-[(4-fluorophenyl)methyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-10-yl]methanol
CID 167629542

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
The IUPAC name of (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline (CID 44560815) is (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline.
What is the SMILES notation for (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
The canonical SMILES for (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline is CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCCC(C)=C1C)Oc1c(F)cc(F)cc1-3.
What is the InChIKey of (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
The InChIKey is KSNTUZZVDDRCSZ-QYBDOPJKSA-N. The full InChI is InChI=1S/C27H29F2NO/c1-14-7-6-8-18(16(14)3)26-24-19(20-11-17(28)12-21(29)25(20)31-26)9-10-22-23(24)15(2)13-27(4,5)30-22/h9-13,18,26,30H,6-8H2,1-5H3/t18-,26-/m0/s1.
What are the key properties of (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
(5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline has a molecular weight of 421.53 g/mol, XLogP of 7.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-2,3-dimethylcyclohex-2-en-1-yl]-7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline is sourced from PubChem (CID 44560815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).