[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone

C30H27FN6O — CID 46918032

IUPAC[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
SMILESCN1CCC2(CCN(C(=O)c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)C2)C1
InChIInChI=1S/C30H27FN6O/c1-36-11-8-30(17-36)9-12-37(18-30)29(38)20-6-4-19(5-7-20)26-23(31)15-34-28-27(26)22-13-24(33-16-25(22)35-28)21-3-2-10-32-14-21/h2-7,10,13-16H,8-9,11-12,17-18H2,1H3,(H,34,35)
InChIKeyAIWHRVJPSAXWNY-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.15
Rot. Bonds3

About [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone

[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone (PubChem CID 46918032) has the molecular formula C30H27FN6O and a molecular weight of 506.59 g/mol. Its IUPAC name is [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone.

Molecular Properties

Compound Name[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
PubChem CID46918032
Molecular FormulaC30H27FN6O
Molecular Weight506.59 g/mol
Exact Mass506.22
IUPAC Name[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
SMILESCN1CCC2(CCN(C(=O)c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)C2)C1
InChIInChI=1S/C30H27FN6O/c1-36-11-8-30(17-36)9-12-37(18-30)29(38)20-6-4-19(5-7-20)26-23(31)15-34-28-27(26)22-13-24(33-16-25(22)35-28)21-3-2-10-32-14-21/h2-7,10,13-16H,8-9,11-12,17-18H2,1H3,(H,34,35)
InChIKeyAIWHRVJPSAXWNY-UHFFFAOYSA-N
XLogP5.15
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The IUPAC name of [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone (CID 46918032) is [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone.
What is the SMILES notation for [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The canonical SMILES for [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone is CN1CCC2(CCN(C(=O)c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)C2)C1.
What is the InChIKey of [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
The InChIKey is AIWHRVJPSAXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-36-11-8-30(17-36)9-12-37(18-30)29(38)20-6-4-19(5-7-20)26-23(31)15-34-28-27(26)22-13-24(33-16-25(22)35-28)21-3-2-10-32-14-21/h2-7,10,13-16H,8-9,11-12,17-18H2,1H3,(H,34,35).
What are the key properties of [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone?
[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone has a molecular weight of 506.59 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone is sourced from PubChem (CID 46918032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).