8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile

C28H26FN5O2 — CID 170370296

IUPAC8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OC)nc2c(F)c(-c3cccc4c3CCCC4)ncc12
InChIInChI=1S/C28H26FN5O2/c1-3-23(35)33-12-11-21-22(33)15-34(21)27-19(13-30)28(36-2)32-26-20(27)14-31-25(24(26)29)18-10-6-8-16-7-4-5-9-17(16)18/h3,6,8,10,14,21-22H,1,4-5,7,9,11-12,15H2,2H3/t21-,22-/m1/s1
InChIKeyXMQPIGNNMAYBEK-FGZHOGPDSA-N
MW483.55 g/mol
LogP4.17
Rot. Bonds4

About 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile

8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile (PubChem CID 170370296) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
PubChem CID170370296
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OC)nc2c(F)c(-c3cccc4c3CCCC4)ncc12
InChIInChI=1S/C28H26FN5O2/c1-3-23(35)33-12-11-21-22(33)15-34(21)27-19(13-30)28(36-2)32-26-20(27)14-31-25(24(26)29)18-10-6-8-16-7-4-5-9-17(16)18/h3,6,8,10,14,21-22H,1,4-5,7,9,11-12,15H2,2H3/t21-,22-/m1/s1
InChIKeyXMQPIGNNMAYBEK-FGZHOGPDSA-N
XLogP4.17
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methylamino]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile
CID 171412737
1-[(1R,5S)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982436
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinoline-3-carbonitrile
CID 167140585
1-[(1R)-6-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167139638
1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155232759
1-[(1R,5R)-6-[6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167140246
1-[(1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155229579
1-[(1R,5R)-6-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 171412926
1-[(1R,5R)-6-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167140243
7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 171413673
4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
CID 167139352
6-chloro-4-[(3S)-3-(cyanomethyl)-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 167140598

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile (CID 170370296) is 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(C#N)c(OC)nc2c(F)c(-c3cccc4c3CCCC4)ncc12.
What is the InChIKey of 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
The InChIKey is XMQPIGNNMAYBEK-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-3-23(35)33-12-11-21-22(33)15-34(21)27-19(13-30)28(36-2)32-26-20(27)14-31-25(24(26)29)18-10-6-8-16-7-4-5-9-17(16)18/h3,6,8,10,14,21-22H,1,4-5,7,9,11-12,15H2,2H3/t21-,22-/m1/s1.
What are the key properties of 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile?
8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile has a molecular weight of 483.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methoxy-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 170370296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).