1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile

C30H32F3N5O2 — CID 169313333

IUPAC1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile
SMILESCc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCC/C=C\COCC(F)(F)c1cccc(c1F)[C@@H](C)N2
InChIInChI=1S/C30H32F3N5O2/c1-19-21-10-9-11-23(25(21)31)30(32,33)18-40-15-8-6-4-3-5-7-14-38-27-22(26(35-19)36-20(2)37-27)16-24(28(38)39)29(17-34)12-13-29/h6,8-11,16,19H,3-5,7,12-15,18H2,1-2H3,(H,35,36,37)/b8-6-/t19-/m1/s1
InChIKeyJQAMWTNCJYFDQF-MONCILHSSA-N
MW551.61 g/mol
LogP6.21
Rot. Bonds1

About 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile

1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile (PubChem CID 169313333) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile
PubChem CID169313333
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile
SMILESCc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCC/C=C\COCC(F)(F)c1cccc(c1F)[C@@H](C)N2
InChIInChI=1S/C30H32F3N5O2/c1-19-21-10-9-11-23(25(21)31)30(32,33)18-40-15-8-6-4-3-5-7-14-38-27-22(26(35-19)36-20(2)37-27)16-24(28(38)39)29(17-34)12-13-29/h6,8-11,16,19H,3-5,7,12-15,18H2,1-2H3,(H,35,36,37)/b8-6-/t19-/m1/s1
InChIKeyJQAMWTNCJYFDQF-MONCILHSSA-N
XLogP6.21
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile (CID 169313333) is 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile is Cc1nc2c3cc(C4(C#N)CC4)c(=O)n(c3n1)CCCCC/C=C\COCC(F)(F)c1cccc(c1F)[C@@H](C)N2.
What is the InChIKey of 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile?
The InChIKey is JQAMWTNCJYFDQF-MONCILHSSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-19-21-10-9-11-23(25(21)31)30(32,33)18-40-15-8-6-4-3-5-7-14-38-27-22(26(35-19)36-20(2)37-27)16-24(28(38)39)29(17-34)12-13-29/h6,8-11,16,19H,3-5,7,12-15,18H2,1-2H3,(H,35,36,37)/b8-6-/t19-/m1/s1.
What are the key properties of 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile?
1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile has a molecular weight of 551.61 g/mol, XLogP of 6.21, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,19Z)-24,24,29-trifluoro-2,6-dimethyl-12-oxo-22-oxa-3,5,7,13-tetrazatetracyclo[23.3.1.04,9.08,13]nonacosa-1(29),4(9),5,7,10,19,25,27-octaen-11-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169313333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).