(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one

C27H40N2O3 — CID 133078317

IUPAC(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
SMILESCCCN1CCCCCCN(C(=O)CC2CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H40N2O3/c1-2-17-28-18-9-3-4-10-19-29(26(30)20-21-15-16-21)23-12-6-8-14-25(23)32-24-13-7-5-11-22(24)27(28)31/h5,7,11,13,21,23,25H,2-4,6,8-10,12,14-20H2,1H3/t23-,25+/m1/s1
InChIKeyRGZMRDWOSWARMU-NOZRDPDXSA-N
MW440.63 g/mol
LogP5.43
Rot. Bonds4

About (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one

(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one (PubChem CID 133078317) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one.

Molecular Properties

Compound Name(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
PubChem CID133078317
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
SMILESCCCN1CCCCCCN(C(=O)CC2CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C27H40N2O3/c1-2-17-28-18-9-3-4-10-19-29(26(30)20-21-15-16-21)23-12-6-8-14-25(23)32-24-13-7-5-11-22(24)27(28)31/h5,7,11,13,21,23,25H,2-4,6,8-10,12,14-20H2,1H3/t23-,25+/m1/s1
InChIKeyRGZMRDWOSWARMU-NOZRDPDXSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The IUPAC name of (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one (CID 133078317) is (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one.
What is the SMILES notation for (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The canonical SMILES for (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one is CCCN1CCCCCCN(C(=O)CC2CC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
The InChIKey is RGZMRDWOSWARMU-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-2-17-28-18-9-3-4-10-19-29(26(30)20-21-15-16-21)23-12-6-8-14-25(23)32-24-13-7-5-11-22(24)27(28)31/h5,7,11,13,21,23,25H,2-4,6,8-10,12,14-20H2,1H3/t23-,25+/m1/s1.
What are the key properties of (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one?
(3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one has a molecular weight of 440.63 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(2-cyclopropylacetyl)-16-propyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one is sourced from PubChem (CID 133078317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).