7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C25H25FN6O3 — CID 3282038

IUPAC7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN6O3/c26-18-6-4-17(5-7-18)16-32-22(27)19(24(33)28-8-10-30-11-13-35-14-12-30)15-20-23(32)29-21-3-1-2-9-31(21)25(20)34/h1-7,9,15,27H,8,10-14,16H2,(H,28,33)/b27-22+
InChIKeyJCKBUSYOGRZRPN-HPNDGRJYSA-N
MW476.51 g/mol
LogP1.38
Rot. Bonds6

About 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3282038) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3282038
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN6O3/c26-18-6-4-17(5-7-18)16-32-22(27)19(24(33)28-8-10-30-11-13-35-14-12-30)15-20-23(32)29-21-3-1-2-9-31(21)25(20)34/h1-7,9,15,27H,8,10-14,16H2,(H,28,33)/b27-22+
InChIKeyJCKBUSYOGRZRPN-HPNDGRJYSA-N
XLogP1.38
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3282038) is 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is JCKBUSYOGRZRPN-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c26-18-6-4-17(5-7-18)16-32-22(27)19(24(33)28-8-10-30-11-13-35-14-12-30)15-20-23(32)29-21-3-1-2-9-31(21)25(20)34/h1-7,9,15,27H,8,10-14,16H2,(H,28,33)/b27-22+.
What are the key properties of 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-6-imino-N-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3282038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).