N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide

C15H16FNO — CID 123678126

IUPACN-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)C1=CC=C2C1=CC1=CC12
InChIInChI=1S/C15H16FNO/c1-8(2)14(7-16)17-15(18)11-4-3-10-12-5-9(12)6-13(10)11/h3-6,8,12,14H,7H2,1-2H3,(H,17,18)/t12?,14-/m1/s1
InChIKeyLTTRVWPEQJEKIO-TYZXPVIJSA-N
MW245.30 g/mol
LogP2.46
Rot. Bonds4

About N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide

N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide (PubChem CID 123678126) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
PubChem CID123678126
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)C1=CC=C2C1=CC1=CC12
InChIInChI=1S/C15H16FNO/c1-8(2)14(7-16)17-15(18)11-4-3-10-12-5-9(12)6-13(10)11/h3-6,8,12,14H,7H2,1-2H3,(H,17,18)/t12?,14-/m1/s1
InChIKeyLTTRVWPEQJEKIO-TYZXPVIJSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide (CID 123678126) is N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The canonical SMILES for N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide is CC(C)[C@@H](CF)NC(=O)C1=CC=C2C1=CC1=CC12.
What is the InChIKey of N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
The InChIKey is LTTRVWPEQJEKIO-TYZXPVIJSA-N. The full InChI is InChI=1S/C15H16FNO/c1-8(2)14(7-16)17-15(18)11-4-3-10-12-5-9(12)6-13(10)11/h3-6,8,12,14H,7H2,1-2H3,(H,17,18)/t12?,14-/m1/s1.
What are the key properties of N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide?
N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide has a molecular weight of 245.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide is sourced from PubChem (CID 123678126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).