N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide

C24H16N4O3 — CID 155544941

IUPACN-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ncc(-c5cccnc5)cc4c32)cc1
InChIInChI=1S/C24H16N4O3/c1-2-21(29)27-17-5-7-18(8-6-17)28-22(30)10-9-20-23(28)19-12-16(14-26-24(19)31-20)15-4-3-11-25-13-15/h2-14H,1H2,(H,27,29)
InChIKeyFRDYUMFUYAPZIO-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.32
Rot. Bonds4

About N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide

N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide (PubChem CID 155544941) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide
PubChem CID155544941
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC NameN-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ncc(-c5cccnc5)cc4c32)cc1
InChIInChI=1S/C24H16N4O3/c1-2-21(29)27-17-5-7-18(8-6-17)28-22(30)10-9-20-23(28)19-12-16(14-26-24(19)31-20)15-4-3-11-25-13-15/h2-14H,1H2,(H,27,29)
InChIKeyFRDYUMFUYAPZIO-UHFFFAOYSA-N
XLogP4.32
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide (CID 155544941) is N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ncc(-c5cccnc5)cc4c32)cc1.
What is the InChIKey of N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide?
The InChIKey is FRDYUMFUYAPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3/c1-2-21(29)27-17-5-7-18(8-6-17)28-22(30)10-9-20-23(28)19-12-16(14-26-24(19)31-20)15-4-3-11-25-13-15/h2-14H,1H2,(H,27,29).
What are the key properties of N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide?
N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide has a molecular weight of 408.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxo-12-pyridin-3-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155544941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).