[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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone

C30H27FN6O — CID 46917974

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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone
SMILESCN1CC2CCN(C(=O)c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)CC2C1
InChIInChI=1S/C30H27FN6O/c1-36-15-21-8-10-37(17-22(21)16-36)30(38)19-6-4-18(5-7-19)27-24(31)13-34-29-28(27)23-11-25(33-14-26(23)35-29)20-3-2-9-32-12-20/h2-7,9,11-14,21-22H,8,10,15-17H2,1H3,(H,34,35)
InChIKeyUUGMWBYZHSHTRZ-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.00
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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone (PubChem CID 46917974) 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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone
PubChem CID46917974
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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone
SMILESCN1CC2CCN(C(=O)c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)CC2C1
InChIInChI=1S/C30H27FN6O/c1-36-15-21-8-10-37(17-22(21)16-36)30(38)19-6-4-18(5-7-19)27-24(31)13-34-29-28(27)23-11-25(33-14-26(23)35-29)20-3-2-9-32-12-20/h2-7,9,11-14,21-22H,8,10,15-17H2,1H3,(H,34,35)
InChIKeyUUGMWBYZHSHTRZ-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone (CID 46917974) 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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone is CN1CC2CCN(C(=O)c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)CC2C1.
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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone?
The InChIKey is UUGMWBYZHSHTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-36-15-21-8-10-37(17-22(21)16-36)30(38)19-6-4-18(5-7-19)27-24(31)13-34-29-28(27)23-11-25(33-14-26(23)35-29)20-3-2-9-32-12-20/h2-7,9,11-14,21-22H,8,10,15-17H2,1H3,(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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone has a molecular weight of 506.59 g/mol, XLogP of 5.00, 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]-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)methanone is sourced from PubChem (CID 46917974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).