(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

C17H26F2N2O — CID 146117941

IUPAC(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2C2CCC(F)(F)CC2)CN1CC1CC1
InChIInChI=1S/C17H26F2N2O/c18-17(19)6-3-14(4-7-17)21-8-5-13-9-15(21)16(22)20(11-13)10-12-1-2-12/h12-15H,1-11H2/t13-,15+/m0/s1
InChIKeyFDFVHZOTGHMANO-DZGCQCFKSA-N
MW312.40 g/mol
LogP2.90
Rot. Bonds3

About (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146117941) has the molecular formula C17H26F2N2O and a molecular weight of 312.40 g/mol. Its IUPAC name is (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146117941
Molecular FormulaC17H26F2N2O
Molecular Weight312.40 g/mol
Exact Mass312.20
IUPAC Name(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2C2CCC(F)(F)CC2)CN1CC1CC1
InChIInChI=1S/C17H26F2N2O/c18-17(19)6-3-14(4-7-17)21-8-5-13-9-15(21)16(22)20(11-13)10-12-1-2-12/h12-15H,1-11H2/t13-,15+/m0/s1
InChIKeyFDFVHZOTGHMANO-DZGCQCFKSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146117941) is (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is O=C1[C@H]2C[C@H](CCN2C2CCC(F)(F)CC2)CN1CC1CC1.
What is the InChIKey of (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is FDFVHZOTGHMANO-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26F2N2O/c18-17(19)6-3-14(4-7-17)21-8-5-13-9-15(21)16(22)20(11-13)10-12-1-2-12/h12-15H,1-11H2/t13-,15+/m0/s1.
What are the key properties of (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 312.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146117941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).