N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

C23H36FN3O5S — CID 123572616

IUPACN-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
SMILESCC1CCCCCCC2CC2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)C2CCCN2C(=O)C1
InChIInChI=1S/C23H36FN3O5S/c1-16-7-4-2-3-5-8-17-14-23(17,21(30)26-33(31,32)22(15-24)10-11-22)25-20(29)18-9-6-12-27(18)19(28)13-16/h16-18H,2-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyUDWUOBOBUZGHGV-UHFFFAOYSA-N
MW485.62 g/mol
LogP2.18
Rot. Bonds4

About N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (PubChem CID 123572616) has the molecular formula C23H36FN3O5S and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
PubChem CID123572616
Molecular FormulaC23H36FN3O5S
Molecular Weight485.62 g/mol
Exact Mass485.24
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
SMILESCC1CCCCCCC2CC2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)C2CCCN2C(=O)C1
InChIInChI=1S/C23H36FN3O5S/c1-16-7-4-2-3-5-8-17-14-23(17,21(30)26-33(31,32)22(15-24)10-11-22)25-20(29)18-9-6-12-27(18)19(28)13-16/h16-18H,2-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyUDWUOBOBUZGHGV-UHFFFAOYSA-N
XLogP2.18
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (CID 123572616) is N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is CC1CCCCCCC2CC2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)C2CCCN2C(=O)C1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
The InChIKey is UDWUOBOBUZGHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O5S/c1-16-7-4-2-3-5-8-17-14-23(17,21(30)26-33(31,32)22(15-24)10-11-22)25-20(29)18-9-6-12-27(18)19(28)13-16/h16-18H,2-15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?
N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide has a molecular weight of 485.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]sulfonyl-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is sourced from PubChem (CID 123572616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).