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

C25H38N2O3 — CID 133078208

IUPAC(4S)-5-(2-cyclopropylacetyl)-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)CC2CC2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C25H38N2O3/c1-4-26-15-9-5-6-10-16-27(24(28)17-20-13-14-20)22(19(2)3)18-30-23-12-8-7-11-21(23)25(26)29/h7-8,11-12,19-20,22H,4-6,9-10,13-18H2,1-3H3/t22-/m1/s1
InChIKeyYJMOOTINHPHPCF-JOCHJYFZSA-N
MW414.59 g/mol
LogP4.75
Rot. Bonds4

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

(4S)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133078208) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (4S)-5-(2-cyclopropylacetyl)-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-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID133078208
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(4S)-5-(2-cyclopropylacetyl)-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)CC2CC2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C25H38N2O3/c1-4-26-15-9-5-6-10-16-27(24(28)17-20-13-14-20)22(19(2)3)18-30-23-12-8-7-11-21(23)25(26)29/h7-8,11-12,19-20,22H,4-6,9-10,13-18H2,1-3H3/t22-/m1/s1
InChIKeyYJMOOTINHPHPCF-JOCHJYFZSA-N
XLogP4.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-5-(2-cyclopropylacetyl)-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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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2-cyclopropylacetyl)-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-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133078208) is (4S)-5-(2-cyclopropylacetyl)-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-(2-cyclopropylacetyl)-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-(2-cyclopropylacetyl)-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)CC2CC2)[C@@H](C(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-5-(2-cyclopropylacetyl)-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 YJMOOTINHPHPCF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-4-26-15-9-5-6-10-16-27(24(28)17-20-13-14-20)22(19(2)3)18-30-23-12-8-7-11-21(23)25(26)29/h7-8,11-12,19-20,22H,4-6,9-10,13-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (4S)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-5-(2-cyclopropylacetyl)-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 414.59 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(2-cyclopropylacetyl)-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 133078208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).