8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile

C35H39FN6O2 — CID 171412653

IUPAC8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile
SMILES[C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3C(F)=C(c4cccc5c4CCCC5)C=CC23)CCN1C(=O)C=C
InChIInChI=1S/C35H39FN6O2/c1-4-31(43)42-18-17-41(21-25(42)20-38-2)34-29-15-14-28(27-13-7-10-23-9-5-6-12-26(23)27)32(36)33(29)39-35(30(34)19-37)44-22-24-11-8-16-40(24)3/h4,7,10,13-15,24-25,29,33H,1,5-6,8-9,11-12,16-18,20-22H2,3H3/t24-,25-,29?,33?/m0/s1
InChIKeyRMEPVGKPUVEQEE-IFDYZJLLSA-N
MW594.74 g/mol
LogP4.72
Rot. Bonds6

About 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile

8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile (PubChem CID 171412653) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile
PubChem CID171412653
Molecular FormulaC35H39FN6O2
Molecular Weight594.74 g/mol
Exact Mass594.31
IUPAC Name8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile
SMILES[C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3C(F)=C(c4cccc5c4CCCC5)C=CC23)CCN1C(=O)C=C
InChIInChI=1S/C35H39FN6O2/c1-4-31(43)42-18-17-41(21-25(42)20-38-2)34-29-15-14-28(27-13-7-10-23-9-5-6-12-26(23)27)32(36)33(29)39-35(30(34)19-37)44-22-24-11-8-16-40(24)3/h4,7,10,13-15,24-25,29,33H,1,5-6,8-9,11-12,16-18,20-22H2,3H3/t24-,25-,29?,33?/m0/s1
InChIKeyRMEPVGKPUVEQEE-IFDYZJLLSA-N
XLogP4.72
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile
CID 171413623
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile
CID 171412850
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile
CID 171412655
6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile
CID 171412976
6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile
CID 171412840
7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
CID 171414024
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
CID 171412819
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
CID 171413002
1-[(2R)-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413229
1-[(2R)-4-[6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413076
2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413756
1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412561

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile?
The IUPAC name of 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile (CID 171412653) is 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile is [C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3C(F)=C(c4cccc5c4CCCC5)C=CC23)CCN1C(=O)C=C.
What is the InChIKey of 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile?
The InChIKey is RMEPVGKPUVEQEE-IFDYZJLLSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-4-31(43)42-18-17-41(21-25(42)20-38-2)34-29-15-14-28(27-13-7-10-23-9-5-6-12-26(23)27)32(36)33(29)39-35(30(34)19-37)44-22-24-11-8-16-40(24)3/h4,7,10,13-15,24-25,29,33H,1,5-6,8-9,11-12,16-18,20-22H2,3H3/t24-,25-,29?,33?/m0/s1.
What are the key properties of 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile?
8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile has a molecular weight of 594.74 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 171412653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).