N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C23H19FN4O3 — CID 17253431

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)noc1-2
InChIInChI=1S/C23H19FN4O3/c1-30-18-7-9-19-15(10-18)4-8-20-21(27-31-22(19)20)23(29)26-17-11-25-28(13-17)12-14-2-5-16(24)6-3-14/h2-3,5-7,9-11,13H,4,8,12H2,1H3,(H,26,29)
InChIKeyZGMPJWMMCXZZTQ-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.09
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 17253431) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID17253431
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)noc1-2
InChIInChI=1S/C23H19FN4O3/c1-30-18-7-9-19-15(10-18)4-8-20-21(27-31-22(19)20)23(29)26-17-11-25-28(13-17)12-14-2-5-16(24)6-3-14/h2-3,5-7,9-11,13H,4,8,12H2,1H3,(H,26,29)
InChIKeyZGMPJWMMCXZZTQ-UHFFFAOYSA-N
XLogP4.09
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19411696
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid
CID 118514645
N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide
CID 171140745
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
N-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140753
8-methoxy-N-(2-methoxyethyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 46087308
5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19338126
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19340083
N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140598
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 17253431) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is COc1ccc2c(c1)CCc1c(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)noc1-2.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is ZGMPJWMMCXZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-30-18-7-9-19-15(10-18)4-8-20-21(27-31-22(19)20)23(29)26-17-11-25-28(13-17)12-14-2-5-16(24)6-3-14/h2-3,5-7,9-11,13H,4,8,12H2,1H3,(H,26,29).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 17253431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).