2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one

C28H33FN4O2 — CID 166887164

IUPAC2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one
SMILESC/C=C/C1(F)CCN(C(=O)c2cnc3c(c2)CCCN3c2ccc3c(c2)CN(CC)C3=O)CC1C
InChIInChI=1S/C28H33FN4O2/c1-4-10-28(29)11-13-32(17-19(28)3)26(34)21-14-20-7-6-12-33(25(20)30-16-21)23-8-9-24-22(15-23)18-31(5-2)27(24)35/h4,8-10,14-16,19H,5-7,11-13,17-18H2,1-3H3/b10-4+
InChIKeySPKCKRFORZUGCX-ONNFQVAWSA-N
MW476.60 g/mol
LogP4.91
Rot. Bonds4

About 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one

2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one (PubChem CID 166887164) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one
PubChem CID166887164
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one
SMILESC/C=C/C1(F)CCN(C(=O)c2cnc3c(c2)CCCN3c2ccc3c(c2)CN(CC)C3=O)CC1C
InChIInChI=1S/C28H33FN4O2/c1-4-10-28(29)11-13-32(17-19(28)3)26(34)21-14-20-7-6-12-33(25(20)30-16-21)23-8-9-24-22(15-23)18-31(5-2)27(24)35/h4,8-10,14-16,19H,5-7,11-13,17-18H2,1-3H3/b10-4+
InChIKeySPKCKRFORZUGCX-ONNFQVAWSA-N
XLogP4.91
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one (CID 166887164) is 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one is C/C=C/C1(F)CCN(C(=O)c2cnc3c(c2)CCCN3c2ccc3c(c2)CN(CC)C3=O)CC1C.
What is the InChIKey of 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one?
The InChIKey is SPKCKRFORZUGCX-ONNFQVAWSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-4-10-28(29)11-13-32(17-19(28)3)26(34)21-14-20-7-6-12-33(25(20)30-16-21)23-8-9-24-22(15-23)18-31(5-2)27(24)35/h4,8-10,14-16,19H,5-7,11-13,17-18H2,1-3H3/b10-4+.
What are the key properties of 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one?
2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one has a molecular weight of 476.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[6-[4-fluoro-3-methyl-4-[(E)-prop-1-enyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 166887164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).