1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea

C24H31FN4O3S — CID 156536499

IUPAC1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CC[C@H]2NC(=O)NCC1CC1
InChIInChI=1S/C24H31FN4O3S/c1-24(2,25)13-28-33(31,32)22-10-17-16(19-12-26-21(9-18(19)22)15-5-6-15)7-8-20(17)29-23(30)27-11-14-3-4-14/h9-10,12,14-15,20,28H,3-8,11,13H2,1-2H3,(H2,27,29,30)/t20-/m1/s1
InChIKeyCSKZGJNSDNQHQO-HXUWFJFHSA-N
MW474.60 g/mol
LogP3.84
Rot. Bonds8

About 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea

1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea (PubChem CID 156536499) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea.

Molecular Properties

Compound Name1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea
PubChem CID156536499
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CC[C@H]2NC(=O)NCC1CC1
InChIInChI=1S/C24H31FN4O3S/c1-24(2,25)13-28-33(31,32)22-10-17-16(19-12-26-21(9-18(19)22)15-5-6-15)7-8-20(17)29-23(30)27-11-14-3-4-14/h9-10,12,14-15,20,28H,3-8,11,13H2,1-2H3,(H2,27,29,30)/t20-/m1/s1
InChIKeyCSKZGJNSDNQHQO-HXUWFJFHSA-N
XLogP3.84
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea?
The IUPAC name of 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea (CID 156536499) is 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea.
What is the SMILES notation for 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea?
The canonical SMILES for 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CC[C@H]2NC(=O)NCC1CC1.
What is the InChIKey of 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea?
The InChIKey is CSKZGJNSDNQHQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-24(2,25)13-28-33(31,32)22-10-17-16(19-12-26-21(9-18(19)22)15-5-6-15)7-8-20(17)29-23(30)27-11-14-3-4-14/h9-10,12,14-15,20,28H,3-8,11,13H2,1-2H3,(H2,27,29,30)/t20-/m1/s1.
What are the key properties of 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea?
1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea has a molecular weight of 474.60 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-3-cyclopropyl-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(cyclopropylmethyl)urea is sourced from PubChem (CID 156536499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).