(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C23H33N5O3 — CID 133079641

IUPAC(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCCN1CCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C23H33N5O3/c1-5-27-12-8-9-13-28(23(30)20-15-26(4)25-24-20)18(14-17(2)3)16-31-21-11-7-6-10-19(21)22(27)29/h6-7,10-11,15,17-18H,5,8-9,12-14,16H2,1-4H3/t18-/m0/s1
InChIKeyZCMDBGGIKDAQNN-SFHVURJKSA-N
MW427.55 g/mol
LogP3.01
Rot. Bonds4

About (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133079641) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID133079641
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCCN1CCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C23H33N5O3/c1-5-27-12-8-9-13-28(23(30)20-15-26(4)25-24-20)18(14-17(2)3)16-31-21-11-7-6-10-19(21)22(27)29/h6-7,10-11,15,17-18H,5,8-9,12-14,16H2,1-4H3/t18-/m0/s1
InChIKeyZCMDBGGIKDAQNN-SFHVURJKSA-N
XLogP3.01
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994567
(4S)-12-ethyl-4-(2-methylpropyl)-5-(1-propylpyrazole-3-carbonyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078455
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077963
(4S)-5-(2-cyclopentylacetyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079325
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(5-methylpyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994573
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079576
(4S)-5-(3-cyclopentylpropanoyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079405
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078501
(4S)-11-ethyl-5-[2-(4-methylphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078246
(4S)-12-ethyl-5-[2-(2-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994423
(4S)-10-methyl-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079786

Frequently Asked Questions

What is the IUPAC name of (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133079641) is (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CCN1CCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is ZCMDBGGIKDAQNN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-5-27-12-8-9-13-28(23(30)20-15-26(4)25-24-20)18(14-17(2)3)16-31-21-11-7-6-10-19(21)22(27)29/h6-7,10-11,15,17-18H,5,8-9,12-14,16H2,1-4H3/t18-/m0/s1.
What are the key properties of (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 427.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133079641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).