1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol

C23H29FN2O2 — CID 143330612

IUPAC1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol
SMILESCC(O)CNCCNCC1CC2c3ccccc3Cc3ccc(F)cc3C2O1
InChIInChI=1S/C23H29FN2O2/c1-15(27)13-25-8-9-26-14-19-12-22-20-5-3-2-4-16(20)10-17-6-7-18(24)11-21(17)23(22)28-19/h2-7,11,15,19,22-23,25-27H,8-10,12-14H2,1H3
InChIKeyTWSQIRZWVNUDLV-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol

1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol (PubChem CID 143330612) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol
PubChem CID143330612
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol
SMILESCC(O)CNCCNCC1CC2c3ccccc3Cc3ccc(F)cc3C2O1
InChIInChI=1S/C23H29FN2O2/c1-15(27)13-25-8-9-26-14-19-12-22-20-5-3-2-4-16(20)10-17-6-7-18(24)11-21(17)23(22)28-19/h2-7,11,15,19,22-23,25-27H,8-10,12-14H2,1H3
InChIKeyTWSQIRZWVNUDLV-UHFFFAOYSA-N
XLogP2.90
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol with MolForge

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Related Compounds

1-[(2S,4R,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine
CID 10308388
[(2S,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 10125435
[(2S,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 101166384
(2S,4S,6R)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2R,4S,6S)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2S,4R,6R)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2R)-1-[(9R,10S)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2S)-1-[(9R,10S)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2R)-1-[(9S,10R)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2S)-1-[(9S,10R)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
CID 158021896
[(2S,4R,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-4-yl]methanol
CID 59465324
1-[[(2S,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]-4-methylpiperidine
CID 59799501
1-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]piperidin-4-ol
CID 68533688
2-[4-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperazin-1-yl]ethanol
CID 59827069
[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-yl]methanol
CID 59827049
1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carbonyl chloride
CID 59827039
1-[[(2R,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidine-4-carboxylic acid
CID 59827023
1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one
CID 91305332

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol?
The IUPAC name of 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol (CID 143330612) is 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol is CC(O)CNCCNCC1CC2c3ccccc3Cc3ccc(F)cc3C2O1.
What is the InChIKey of 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol?
The InChIKey is TWSQIRZWVNUDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-15(27)13-25-8-9-26-14-19-12-22-20-5-3-2-4-16(20)10-17-6-7-18(24)11-21(17)23(22)28-19/h2-7,11,15,19,22-23,25-27H,8-10,12-14H2,1H3.
What are the key properties of 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol?
1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol has a molecular weight of 384.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methylamino]ethylamino]propan-2-ol is sourced from PubChem (CID 143330612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).