4-[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]pyridine-5-carbaldehyde

C30H27FN6O — CID 88852707

IUPAC4-[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]pyridine-5-carbaldehyde
SMILESCN1CC2CCN(C=O)C(c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)C2C1
InChIInChI=1S/C30H27FN6O/c1-36-15-21-8-10-37(17-38)29(23(21)16-36)19-6-4-18(5-7-19)27-24(31)13-34-30-28(27)22-11-25(33-14-26(22)35-30)20-3-2-9-32-12-20/h2-7,9,11-14,17,21,23,29H,8,10,15-16H2,1H3,(H,34,35)
InChIKeyHQHYKAYSGQLHIG-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.06
Rot. Bonds4

About 4-[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]pyridine-5-carbaldehyde

4-[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]pyridine-5-carbaldehyde (PubChem CID 88852707) has the molecular formula C30H27FN6O and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[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]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name4-[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]pyridine-5-carbaldehyde
PubChem CID88852707
Molecular FormulaC30H27FN6O
Molecular Weight506.59 g/mol
Exact Mass506.22
IUPAC Name4-[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]pyridine-5-carbaldehyde
SMILESCN1CC2CCN(C=O)C(c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)C2C1
InChIInChI=1S/C30H27FN6O/c1-36-15-21-8-10-37(17-38)29(23(21)16-36)19-6-4-18(5-7-19)27-24(31)13-34-30-28(27)22-11-25(33-14-26(22)35-30)20-3-2-9-32-12-20/h2-7,9,11-14,17,21,23,29H,8,10,15-16H2,1H3,(H,34,35)
InChIKeyHQHYKAYSGQLHIG-UHFFFAOYSA-N
XLogP5.06
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[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]pyridine-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]pyridine-5-carbaldehyde?
The IUPAC name of 4-[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]pyridine-5-carbaldehyde (CID 88852707) is 4-[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]pyridine-5-carbaldehyde.
What is the SMILES notation for 4-[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]pyridine-5-carbaldehyde?
The canonical SMILES for 4-[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]pyridine-5-carbaldehyde is CN1CC2CCN(C=O)C(c3ccc(-c4c(F)cnc5[nH]c6cnc(-c7cccnc7)cc6c45)cc3)C2C1.
What is the InChIKey of 4-[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]pyridine-5-carbaldehyde?
The InChIKey is HQHYKAYSGQLHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-36-15-21-8-10-37(17-38)29(23(21)16-36)19-6-4-18(5-7-19)27-24(31)13-34-30-28(27)22-11-25(33-14-26(22)35-30)20-3-2-9-32-12-20/h2-7,9,11-14,17,21,23,29H,8,10,15-16H2,1H3,(H,34,35).
What are the key properties of 4-[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]pyridine-5-carbaldehyde?
4-[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]pyridine-5-carbaldehyde has a molecular weight of 506.59 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]pyridine-5-carbaldehyde is sourced from PubChem (CID 88852707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).