N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide

C16H16F2N2O2 — CID 167928974

IUPACN-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)CCCN2C(=O)[C@H]1CC1(F)F
InChIInChI=1S/C16H16F2N2O2/c1-2-14(21)19-11-5-6-13-10(8-11)4-3-7-20(13)15(22)12-9-16(12,17)18/h2,5-6,8,12H,1,3-4,7,9H2,(H,19,21)/t12-/m1/s1
InChIKeyNHICCWLAFLCMSL-GFCCVEGCSA-N
MW306.31 g/mol
LogP2.75
Rot. Bonds3

About N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide

N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide (PubChem CID 167928974) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide
PubChem CID167928974
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC NameN-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)CCCN2C(=O)[C@H]1CC1(F)F
InChIInChI=1S/C16H16F2N2O2/c1-2-14(21)19-11-5-6-13-10(8-11)4-3-7-20(13)15(22)12-9-16(12,17)18/h2,5-6,8,12H,1,3-4,7,9H2,(H,19,21)/t12-/m1/s1
InChIKeyNHICCWLAFLCMSL-GFCCVEGCSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide (CID 167928974) is N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)CCCN2C(=O)[C@H]1CC1(F)F.
What is the InChIKey of N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide?
The InChIKey is NHICCWLAFLCMSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-2-14(21)19-11-5-6-13-10(8-11)4-3-7-20(13)15(22)12-9-16(12,17)18/h2,5-6,8,12H,1,3-4,7,9H2,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide?
N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide has a molecular weight of 306.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 167928974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).