6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride

C29H34ClFN6O7 — CID 160952040

IUPAC6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCN1C(=O)COc2ccc(CN)cc21.COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.Cl
InChIInChI=1S/C19H21FN4O5.C10H12N2O2.ClH/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;1-12-8-4-7(5-11)2-3-9(8)14-6-10(12)13;/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);2-4H,5-6,11H2,1H3;1H
InChIKeyNAUZOKFCNXMIJT-UHFFFAOYSA-N
MW633.08 g/mol
LogP2.73
Rot. Bonds6

About 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride

6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 160952040) has the molecular formula C29H34ClFN6O7 and a molecular weight of 633.08 g/mol. Its IUPAC name is 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID160952040
Molecular FormulaC29H34ClFN6O7
Molecular Weight633.08 g/mol
Exact Mass632.22
IUPAC Name6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCN1C(=O)COc2ccc(CN)cc21.COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.Cl
InChIInChI=1S/C19H21FN4O5.C10H12N2O2.ClH/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;1-12-8-4-7(5-11)2-3-9(8)14-6-10(12)13;/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);2-4H,5-6,11H2,1H3;1H
InChIKeyNAUZOKFCNXMIJT-UHFFFAOYSA-N
XLogP2.73
TPSA178.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.08
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride (CID 160952040) is 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride is CN1C(=O)COc2ccc(CN)cc21.COC(=O)C12CCC(CNC(=O)c3cc(C(=O)O)nc4c(F)cnn34)(CC1)CC2.Cl.
What is the InChIKey of 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is NAUZOKFCNXMIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5.C10H12N2O2.ClH/c1-29-17(28)19-5-2-18(3-6-19,4-7-19)10-21-15(25)13-8-12(16(26)27)23-14-11(20)9-22-24(13)14;1-12-8-4-7(5-11)2-3-9(8)14-6-10(12)13;/h8-9H,2-7,10H2,1H3,(H,21,25)(H,26,27);2-4H,5-6,11H2,1H3;1H.
What are the key properties of 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 633.08 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 160952040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).