N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide

C25H27FN6O4 — CID 22346264

IUPACN-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(F)cc2)nc2c3c(ccnc13)N(CCN1CCOCC1)C(=O)N2C
InChIInChI=1S/C25H27FN6O4/c1-30-23-19-18(32(25(30)34)10-9-31-11-13-36-14-12-31)7-8-27-20(19)22(35-2)21(29-23)24(33)28-15-16-3-5-17(26)6-4-16/h3-8H,9-15H2,1-2H3,(H,28,33)
InChIKeyUHWINVPGSASIAQ-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.42
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide

N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide (PubChem CID 22346264) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide
PubChem CID22346264
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC NameN-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(F)cc2)nc2c3c(ccnc13)N(CCN1CCOCC1)C(=O)N2C
InChIInChI=1S/C25H27FN6O4/c1-30-23-19-18(32(25(30)34)10-9-31-11-13-36-14-12-31)7-8-27-20(19)22(35-2)21(29-23)24(33)28-15-16-3-5-17(26)6-4-16/h3-8H,9-15H2,1-2H3,(H,28,33)
InChIKeyUHWINVPGSASIAQ-UHFFFAOYSA-N
XLogP2.42
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide (CID 22346264) is N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide is COc1c(C(=O)NCc2ccc(F)cc2)nc2c3c(ccnc13)N(CCN1CCOCC1)C(=O)N2C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide?
The InChIKey is UHWINVPGSASIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-30-23-19-18(32(25(30)34)10-9-31-11-13-36-14-12-31)7-8-27-20(19)22(35-2)21(29-23)24(33)28-15-16-3-5-17(26)6-4-16/h3-8H,9-15H2,1-2H3,(H,28,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide?
N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-8-methoxy-4-methyl-2-(2-morpholin-4-ylethyl)-3-oxo-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7-carboxamide is sourced from PubChem (CID 22346264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).