(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

C39H38F2N2O2 — CID 18397460

IUPAC(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
SMILESO[C@@H](COc1cccc2c1ccc1ccccc12)CN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1
InChIInChI=1S/C39H38F2N2O2/c40-37-32-9-3-4-10-33(32)39(34-13-5-11-29(26-15-16-26)36(34)38(37)41)43-21-19-42(20-22-43)23-27(44)24-45-35-14-6-12-30-28-8-2-1-7-25(28)17-18-31(30)35/h1-14,17-18,26-27,37-39,44H,15-16,19-24H2/t27-,37?,38?,39?/m1/s1
InChIKeyBRZXYNFAIQQDKP-IJZWMMKTSA-N
MW604.74 g/mol
LogP8.05
Rot. Bonds7

About (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

(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 (PubChem CID 18397460) has the molecular formula C39H38F2N2O2 and a molecular weight of 604.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18397460
Molecular FormulaC39H38F2N2O2
Molecular Weight604.74 g/mol
Exact Mass604.29
IUPAC Name(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
SMILESO[C@@H](COc1cccc2c1ccc1ccccc12)CN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1
InChIInChI=1S/C39H38F2N2O2/c40-37-32-9-3-4-10-33(32)39(34-13-5-11-29(26-15-16-26)36(34)38(37)41)43-21-19-42(20-22-43)23-27(44)24-45-35-14-6-12-30-28-8-2-1-7-25(28)17-18-31(30)35/h1-14,17-18,26-27,37-39,44H,15-16,19-24H2/t27-,37?,38?,39?/m1/s1
InChIKeyBRZXYNFAIQQDKP-IJZWMMKTSA-N
XLogP8.05
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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-[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 21262582
(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
(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-(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
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
(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
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H](COc1cccc2c1ccc1ccccc12)CN1CCN(C2c3ccccc3C(F)C(F)c3c(C4CC4)cccc32)CC1.
What is the InChIKey of (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?
The InChIKey is BRZXYNFAIQQDKP-IJZWMMKTSA-N. The full InChI is InChI=1S/C39H38F2N2O2/c40-37-32-9-3-4-10-33(32)39(34-13-5-11-29(26-15-16-26)36(34)38(37)41)43-21-19-42(20-22-43)23-27(44)24-45-35-14-6-12-30-28-8-2-1-7-25(28)17-18-31(30)35/h1-14,17-18,26-27,37-39,44H,15-16,19-24H2/t27-,37?,38?,39?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.74 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18397460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).