(1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one

C20H21F2NO3 — CID 154473397

IUPAC(1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one
SMILESC=CC[C@@]12CCC[C@@]13OC(C)c1c(ccc4c1C(F)(F)C(=O)N4)C(C2)O3
InChIInChI=1S/C20H21F2NO3/c1-3-7-18-8-4-9-19(18)25-11(2)15-12(14(10-18)26-19)5-6-13-16(15)20(21,22)17(24)23-13/h3,5-6,11,14H,1,4,7-10H2,2H3,(H,23,24)/t11?,14?,18-,19-/m0/s1
InChIKeyCRLHGHJEEFJCEZ-OCPFIKATSA-N
MW361.39 g/mol
LogP4.73
Rot. Bonds2

About (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one

(1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one (PubChem CID 154473397) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one.

Molecular Properties

Compound Name(1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one
PubChem CID154473397
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one
SMILESC=CC[C@@]12CCC[C@@]13OC(C)c1c(ccc4c1C(F)(F)C(=O)N4)C(C2)O3
InChIInChI=1S/C20H21F2NO3/c1-3-7-18-8-4-9-19(18)25-11(2)15-12(14(10-18)26-19)5-6-13-16(15)20(21,22)17(24)23-13/h3,5-6,11,14H,1,4,7-10H2,2H3,(H,23,24)/t11?,14?,18-,19-/m0/s1
InChIKeyCRLHGHJEEFJCEZ-OCPFIKATSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one?
The IUPAC name of (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one (CID 154473397) is (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one.
What is the SMILES notation for (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one?
The canonical SMILES for (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one is C=CC[C@@]12CCC[C@@]13OC(C)c1c(ccc4c1C(F)(F)C(=O)N4)C(C2)O3.
What is the InChIKey of (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one?
The InChIKey is CRLHGHJEEFJCEZ-OCPFIKATSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-3-7-18-8-4-9-19(18)25-11(2)15-12(14(10-18)26-19)5-6-13-16(15)20(21,22)17(24)23-13/h3,5-6,11,14H,1,4,7-10H2,2H3,(H,23,24)/t11?,14?,18-,19-/m0/s1.
What are the key properties of (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one?
(1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one has a molecular weight of 361.39 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R)-6,6-difluoro-3-methyl-15-prop-2-enyl-2,19-dioxa-8-azapentacyclo[11.5.1.01,15.04,12.05,9]nonadeca-4(12),5(9),10-trien-7-one is sourced from PubChem (CID 154473397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).