2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride

C22H17ClFN5O4 — CID 18975436

IUPAC2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1c2cc(NC(=O)Nc3cccc(F)c3)ccc2-c2[nH]c(=O)c3nccn3c21
InChIInChI=1S/C22H16FN5O4.ClH/c23-11-2-1-3-12(8-11)25-22(32)26-13-4-5-14-15(9-13)16(10-17(29)30)19-18(14)27-21(31)20-24-6-7-28(19)20;/h1-9,16H,10H2,(H,27,31)(H,29,30)(H2,25,26,32);1H
InChIKeyIFBXNPMFZUWJED-UHFFFAOYSA-N
MW469.86 g/mol
LogP3.81
Rot. Bonds4

About 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride

2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride (PubChem CID 18975436) has the molecular formula C22H17ClFN5O4 and a molecular weight of 469.86 g/mol. Its IUPAC name is 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride
PubChem CID18975436
Molecular FormulaC22H17ClFN5O4
Molecular Weight469.86 g/mol
Exact Mass469.10
IUPAC Name2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1c2cc(NC(=O)Nc3cccc(F)c3)ccc2-c2[nH]c(=O)c3nccn3c21
InChIInChI=1S/C22H16FN5O4.ClH/c23-11-2-1-3-12(8-11)25-22(32)26-13-4-5-14-15(9-13)16(10-17(29)30)19-18(14)27-21(31)20-24-6-7-28(19)20;/h1-9,16H,10H2,(H,27,31)(H,29,30)(H2,25,26,32);1H
InChIKeyIFBXNPMFZUWJED-UHFFFAOYSA-N
XLogP3.81
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride with MolForge

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Related Compounds

1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19065994
1-(3-cyanophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19066023
(2R)-3,3,3-trifluoro-2-methoxy-N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)-2-phenylpropanamide
CID 70205123
1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19066018
7-oxo-N-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-13-carboxamide
CID 54441912
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-(3-amino-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 54910981
(3-fluorophenyl)carbamic acid;hydrochloride
CID 70589934
1-(3-fluorophenyl)-3-(4-sulfanylphenyl)urea
CID 43836137
1-(3-fluorophenyl)-3-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]urea
CID 122299621
1-[5-[3-chloro-4-[(3-fluoropropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(3-fluorophenyl)urea
CID 140947569
1-(3-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
CID 53014308

Frequently Asked Questions

What is the IUPAC name of 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride (CID 18975436) is 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1c2cc(NC(=O)Nc3cccc(F)c3)ccc2-c2[nH]c(=O)c3nccn3c21.
What is the InChIKey of 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride?
The InChIKey is IFBXNPMFZUWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4.ClH/c23-11-2-1-3-12(8-11)25-22(32)26-13-4-5-14-15(9-13)16(10-17(29)30)19-18(14)27-21(31)20-24-6-7-28(19)20;/h1-9,16H,10H2,(H,27,31)(H,29,30)(H2,25,26,32);1H.
What are the key properties of 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride?
2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride has a molecular weight of 469.86 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[(3-fluorophenyl)carbamoylamino]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid;hydrochloride is sourced from PubChem (CID 18975436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).