(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile

C29H32FN5O2 — CID 175995900

IUPAC(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5F)c3C#N)C[C@@H]3CC[C@H]4N3C(C)C)C2)C1
InChIInChI=1S/C29H32FN5O2/c1-4-25(37)34-15-29(16-34)9-10-33(14-29)28-22(13-31)26(20-12-19(36)6-7-23(20)30)21-11-18-5-8-24(27(21)32-28)35(18)17(2)3/h4,6-7,12,17-18,24,36H,1,5,8-11,14-16H2,2-3H3/t18-,24+/m0/s1
InChIKeyYRRNJGNGWVAHRU-MHECFPHRSA-N
MW501.61 g/mol
LogP4.16
Rot. Bonds4

About (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile

(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile (PubChem CID 175995900) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile
PubChem CID175995900
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5F)c3C#N)C[C@@H]3CC[C@H]4N3C(C)C)C2)C1
InChIInChI=1S/C29H32FN5O2/c1-4-25(37)34-15-29(16-34)9-10-33(14-29)28-22(13-31)26(20-12-19(36)6-7-23(20)30)21-11-18-5-8-24(27(21)32-28)35(18)17(2)3/h4,6-7,12,17-18,24,36H,1,5,8-11,14-16H2,2-3H3/t18-,24+/m0/s1
InChIKeyYRRNJGNGWVAHRU-MHECFPHRSA-N
XLogP4.16
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile?
The IUPAC name of (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile (CID 175995900) is (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile.
What is the SMILES notation for (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile?
The canonical SMILES for (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)ccc5F)c3C#N)C[C@@H]3CC[C@H]4N3C(C)C)C2)C1.
What is the InChIKey of (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile?
The InChIKey is YRRNJGNGWVAHRU-MHECFPHRSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-4-25(37)34-15-29(16-34)9-10-33(14-29)28-22(13-31)26(20-12-19(36)6-7-23(20)30)21-11-18-5-8-24(27(21)32-28)35(18)17(2)3/h4,6-7,12,17-18,24,36H,1,5,8-11,14-16H2,2-3H3/t18-,24+/m0/s1.
What are the key properties of (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile?
(1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile has a molecular weight of 501.61 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-(2-fluoro-5-hydroxyphenyl)-12-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carbonitrile is sourced from PubChem (CID 175995900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).