(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C25H35F3N4O6S — CID 67106643

IUPAC(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C(CCC(F)(F)F)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C25H35F3N4O6S/c26-25(27,28)13-12-20(33)29-18-8-5-3-1-2-4-7-16-15-24(16,23(36)31-39(37,38)17-10-11-17)30-21(34)19-9-6-14-32(19)22(18)35/h4,7,16-19H,1-3,5-6,8-15H2,(H,29,33)(H,30,34)(H,31,36)/b7-4-
InChIKeyNMGFHOYSRXDZQG-DAXSKMNVSA-N
MW576.64 g/mol
LogP1.81
Rot. Bonds6

About (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67106643) has the molecular formula C25H35F3N4O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID67106643
Molecular FormulaC25H35F3N4O6S
Molecular Weight576.64 g/mol
Exact Mass576.22
IUPAC Name(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C(CCC(F)(F)F)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C25H35F3N4O6S/c26-25(27,28)13-12-20(33)29-18-8-5-3-1-2-4-7-16-15-24(16,23(36)31-39(37,38)17-10-11-17)30-21(34)19-9-6-14-32(19)22(18)35/h4,7,16-19H,1-3,5-6,8-15H2,(H,29,33)(H,30,34)(H,31,36)/b7-4-
InChIKeyNMGFHOYSRXDZQG-DAXSKMNVSA-N
XLogP1.81
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67106643) is (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(CCC(F)(F)F)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is NMGFHOYSRXDZQG-DAXSKMNVSA-N. The full InChI is InChI=1S/C25H35F3N4O6S/c26-25(27,28)13-12-20(33)29-18-8-5-3-1-2-4-7-16-15-24(16,23(36)31-39(37,38)17-10-11-17)30-21(34)19-9-6-14-32(19)22(18)35/h4,7,16-19H,1-3,5-6,8-15H2,(H,29,33)(H,30,34)(H,31,36)/b7-4-.
What are the key properties of (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67106643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).