(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

C21H27NO — CID 142989435

IUPAC(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCCCC[C@@]1(CC)CC(=O)n2c3c(c4ccccc42)CCC[C@H]31
InChIInChI=1S/C21H27NO/c1-3-5-13-21(4-2)14-19(23)22-18-12-7-6-9-15(18)16-10-8-11-17(21)20(16)22/h6-7,9,12,17H,3-5,8,10-11,13-14H2,1-2H3/t17-,21+/m1/s1
InChIKeyFFFRSYGYGZDJSF-UTKZUKDTSA-N
MW309.45 g/mol
LogP5.69
Rot. Bonds4

About (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (PubChem CID 142989435) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
PubChem CID142989435
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCCCC[C@@]1(CC)CC(=O)n2c3c(c4ccccc42)CCC[C@H]31
InChIInChI=1S/C21H27NO/c1-3-5-13-21(4-2)14-19(23)22-18-12-7-6-9-15(18)16-10-8-11-17(21)20(16)22/h6-7,9,12,17H,3-5,8,10-11,13-14H2,1-2H3/t17-,21+/m1/s1
InChIKeyFFFRSYGYGZDJSF-UTKZUKDTSA-N
XLogP5.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 23336496
15-ethyl-14-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 159268452
(13S,15S,19S)-15-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 10063993
6-pentanoyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865791
1-tert-butyl-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
CID 175334508
6-(2-oxopropyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 3049895
(E)-but-2-enedioic acid;7,7-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
CID 6448433
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
(15S,19R)-15-ethyl-16-methylidene-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 53305183
methyl (5R,8S)-5-butyl-8-(methoxyamino)-2,7-dioxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-8-carboxylate
CID 122368125
(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 51802181
13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 14240559

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The IUPAC name of (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (CID 142989435) is (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.
What is the SMILES notation for (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The canonical SMILES for (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is CCCC[C@@]1(CC)CC(=O)n2c3c(c4ccccc42)CCC[C@H]31.
What is the InChIKey of (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The InChIKey is FFFRSYGYGZDJSF-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-5-13-21(4-2)14-19(23)22-18-12-7-6-9-15(18)16-10-8-11-17(21)20(16)22/h6-7,9,12,17H,3-5,8,10-11,13-14H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
(4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one has a molecular weight of 309.45 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-butyl-4-ethyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is sourced from PubChem (CID 142989435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).