(1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

C24H32Cl2N2O2 — CID 57219917

IUPAC(1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCN[C@@H]1C[C@@]23Oc4c(c(Cl)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)[C@H]1Cl
InChIInChI=1S/C24H32Cl2N2O2/c1-12-6-7-18-22(2,3)20(26)17(27-5)10-24(18)23(12,4)9-14-16(25)8-13-15(19(14)30-24)11-28-21(13)29/h8,12,17-18,20,27H,6-7,9-11H2,1-5H3,(H,28,29)/t12-,17+,18-,20-,23+,24-/m0/s1
InChIKeyNZBUCTHKAORJLX-DSRZGZOFSA-N
MW451.44 g/mol
LogP4.93
Rot. Bonds1

About (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

(1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (PubChem CID 57219917) has the molecular formula C24H32Cl2N2O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.

Molecular Properties

Compound Name(1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
PubChem CID57219917
Molecular FormulaC24H32Cl2N2O2
Molecular Weight451.44 g/mol
Exact Mass450.18
IUPAC Name(1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one
SMILESCN[C@@H]1C[C@@]23Oc4c(c(Cl)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)[C@H]1Cl
InChIInChI=1S/C24H32Cl2N2O2/c1-12-6-7-18-22(2,3)20(26)17(27-5)10-24(18)23(12,4)9-14-16(25)8-13-15(19(14)30-24)11-28-21(13)29/h8,12,17-18,20,27H,6-7,9-11H2,1-5H3,(H,28,29)/t12-,17+,18-,20-,23+,24-/m0/s1
InChIKeyNZBUCTHKAORJLX-DSRZGZOFSA-N
XLogP4.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The IUPAC name of (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one (CID 57219917) is (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one.
What is the SMILES notation for (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The canonical SMILES for (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is CN[C@@H]1C[C@@]23Oc4c(c(Cl)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)[C@H]1Cl.
What is the InChIKey of (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
The InChIKey is NZBUCTHKAORJLX-DSRZGZOFSA-N. The full InChI is InChI=1S/C24H32Cl2N2O2/c1-12-6-7-18-22(2,3)20(26)17(27-5)10-24(18)23(12,4)9-14-16(25)8-13-15(19(14)30-24)11-28-21(13)29/h8,12,17-18,20,27H,6-7,9-11H2,1-5H3,(H,28,29)/t12-,17+,18-,20-,23+,24-/m0/s1.
What are the key properties of (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one?
(1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one has a molecular weight of 451.44 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S,19R,20R)-10,19-dichloro-13,14,18,18-tetramethyl-20-(methylamino)-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one is sourced from PubChem (CID 57219917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).