(7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

C27H30FN3O3S — CID 156536218

IUPAC(7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCC(=O)c1ccc(N[C@@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)cc1
InChIInChI=1S/C27H30FN3O3S/c1-16(32)17-6-8-21(9-7-17)31-22-11-19-10-20-14-29-25(18-4-5-18)13-24(20)26(23(19)12-22)35(33,34)30-15-27(2,3)28/h6-10,13-14,18,22,30-31H,4-5,11-12,15H2,1-3H3/t22-/m1/s1
InChIKeyHHQQCXMSYWIGGR-JOCHJYFZSA-N
MW495.62 g/mol
LogP4.92
Rot. Bonds8

About (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

(7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (PubChem CID 156536218) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name(7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
PubChem CID156536218
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name(7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCC(=O)c1ccc(N[C@@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)cc1
InChIInChI=1S/C27H30FN3O3S/c1-16(32)17-6-8-21(9-7-17)31-22-11-19-10-20-14-29-25(18-4-5-18)13-24(20)26(23(19)12-22)35(33,34)30-15-27(2,3)28/h6-10,13-14,18,22,30-31H,4-5,11-12,15H2,1-3H3/t22-/m1/s1
InChIKeyHHQQCXMSYWIGGR-JOCHJYFZSA-N
XLogP4.92
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The IUPAC name of (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (CID 156536218) is (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.
What is the SMILES notation for (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The canonical SMILES for (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is CC(=O)c1ccc(N[C@@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)cc1.
What is the InChIKey of (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The InChIKey is HHQQCXMSYWIGGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-16(32)17-6-8-21(9-7-17)31-22-11-19-10-20-14-29-25(18-4-5-18)13-24(20)26(23(19)12-22)35(33,34)30-15-27(2,3)28/h6-10,13-14,18,22,30-31H,4-5,11-12,15H2,1-3H3/t22-/m1/s1.
What are the key properties of (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
(7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide has a molecular weight of 495.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-acetylanilino)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).