(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol

C32H31F2N3O2 — CID 22874414

IUPAC(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
SMILESO[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C(F)C(F)c3c2ccc2c3C2)CC1
InChIInChI=1S/C32H31F2N3O2/c33-30-22-5-1-2-6-23(22)32(25-11-10-20-17-26(20)29(25)31(30)34)37-15-13-36(14-16-37)18-21(38)19-39-28-9-3-8-27-24(28)7-4-12-35-27/h1-12,21,30-32,38H,13-19H2/t21-,30?,31?,32?/m1/s1
InChIKeyFUOJYUMDQGYHCO-DZDZDAHOSA-N
MW527.62 g/mol
LogP5.32
Rot. Bonds6

About (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol

(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol (PubChem CID 22874414) has the molecular formula C32H31F2N3O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
PubChem CID22874414
Molecular FormulaC32H31F2N3O2
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
SMILESO[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C(F)C(F)c3c2ccc2c3C2)CC1
InChIInChI=1S/C32H31F2N3O2/c33-30-22-5-1-2-6-23(22)32(25-11-10-20-17-26(20)29(25)31(30)34)37-15-13-36(14-16-37)18-21(38)19-39-28-9-3-8-27-24(28)7-4-12-35-27/h1-12,21,30-32,38H,13-19H2/t21-,30?,31?,32?/m1/s1
InChIKeyFUOJYUMDQGYHCO-DZDZDAHOSA-N
XLogP5.32
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-(9,10-dichloro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
CID 67360394
(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;tetrahydrochloride
CID 134159522
(2R)-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-phenanthren-1-yloxypropan-2-ol
CID 18397460
(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol
CID 18397456
[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 10791379
4-chrysen-1-yloxy-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 21262598
2-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylacetaldehyde
CID 90259492
1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidine-4-carboxylic acid
CID 18727458
4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazine-1-carbaldehyde
CID 18703641
1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol
CID 139710168
2-[[1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidin-4-ylidene]-pyridin-3-ylmethyl]phenol
CID 139710192
(2S)-1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-[4-[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 94249691

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol (CID 22874414) is (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol is O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C(F)C(F)c3c2ccc2c3C2)CC1.
What is the InChIKey of (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The InChIKey is FUOJYUMDQGYHCO-DZDZDAHOSA-N. The full InChI is InChI=1S/C32H31F2N3O2/c33-30-22-5-1-2-6-23(22)32(25-11-10-20-17-26(20)29(25)31(30)34)37-15-13-36(14-16-37)18-21(38)19-39-28-9-3-8-27-24(28)7-4-12-35-27/h1-12,21,30-32,38H,13-19H2/t21-,30?,31?,32?/m1/s1.
What are the key properties of (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol has a molecular weight of 527.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol is sourced from PubChem (CID 22874414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).