(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C28H36N2O5 — CID 133077856

IUPAC(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCCN1CCCCCCN(C(=O)c2ccc3c(c2)OCO3)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C28H36N2O5/c1-4-29-15-9-5-6-10-16-30(27(31)21-13-14-25-26(17-21)35-19-34-25)23(20(2)3)18-33-24-12-8-7-11-22(24)28(29)32/h7-8,11-14,17,20,23H,4-6,9-10,15-16,18-19H2,1-3H3/t23-/m1/s1
InChIKeyWZWUIVAGKHXOIM-HSZRJFAPSA-N
MW480.61 g/mol
LogP5.00
Rot. Bonds3

About (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133077856) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID133077856
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCCN1CCCCCCN(C(=O)c2ccc3c(c2)OCO3)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C28H36N2O5/c1-4-29-15-9-5-6-10-16-30(27(31)21-13-14-25-26(17-21)35-19-34-25)23(20(2)3)18-33-24-12-8-7-11-22(24)28(29)32/h7-8,11-14,17,20,23H,4-6,9-10,15-16,18-19H2,1-3H3/t23-/m1/s1
InChIKeyWZWUIVAGKHXOIM-HSZRJFAPSA-N
XLogP5.00
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one with MolForge

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Related Compounds

(4S)-10-ethyl-5-(4-methylbenzoyl)-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070123
(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078936
(4S)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079616
(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069756
(4S)-4-benzyl-12-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077799
(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133069575
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078593
(4R)-4-benzyl-10-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069772
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133077856) is (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)c2ccc3c(c2)OCO3)[C@@H](C(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is WZWUIVAGKHXOIM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-4-29-15-9-5-6-10-16-30(27(31)21-13-14-25-26(17-21)35-19-34-25)23(20(2)3)18-33-24-12-8-7-11-22(24)28(29)32/h7-8,11-14,17,20,23H,4-6,9-10,15-16,18-19H2,1-3H3/t23-/m1/s1.
What are the key properties of (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 480.61 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133077856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).