(1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile

C30H27FN4O2 — CID 167037486

IUPAC(1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CC[C@H]3C[C@@H]43)C2)C1
InChIInChI=1S/C30H27FN4O2/c1-2-25(37)35-15-30(16-35)9-10-34(14-30)29-23(13-32)26(20-8-7-17-11-21(17)28(20)33-29)22-12-24(36)27(31)19-6-4-3-5-18(19)22/h2-6,12,17,21,36H,1,7-11,14-16H2/t17-,21+/m0/s1
InChIKeyJUNMFHYKVNHOJV-LAUBAEHRSA-N
MW494.57 g/mol
LogP4.89
Rot. Bonds3

About (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile

(1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile (PubChem CID 167037486) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile.

Molecular Properties

Compound Name(1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
PubChem CID167037486
Molecular FormulaC30H27FN4O2
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC Name(1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CC[C@H]3C[C@@H]43)C2)C1
InChIInChI=1S/C30H27FN4O2/c1-2-25(37)35-15-30(16-35)9-10-34(14-30)29-23(13-32)26(20-8-7-17-11-21(17)28(20)33-29)22-12-24(36)27(31)19-6-4-3-5-18(19)22/h2-6,12,17,21,36H,1,7-11,14-16H2/t17-,21+/m0/s1
InChIKeyJUNMFHYKVNHOJV-LAUBAEHRSA-N
XLogP4.89
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?
The IUPAC name of (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile (CID 167037486) is (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile.
What is the SMILES notation for (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?
The canonical SMILES for (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)c(F)c6ccccc56)c3C#N)CC[C@H]3C[C@@H]43)C2)C1.
What is the InChIKey of (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?
The InChIKey is JUNMFHYKVNHOJV-LAUBAEHRSA-N. The full InChI is InChI=1S/C30H27FN4O2/c1-2-25(37)35-15-30(16-35)9-10-34(14-30)29-23(13-32)26(20-8-7-17-11-21(17)28(20)33-29)22-12-24(36)27(31)19-6-4-3-5-18(19)22/h2-6,12,17,21,36H,1,7-11,14-16H2/t17-,21+/m0/s1.
What are the key properties of (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile?
(1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile has a molecular weight of 494.57 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-4-(4-fluoro-3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile is sourced from PubChem (CID 167037486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).