2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline

C27H28FNO — CID 69118577

IUPAC2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(N)c(CC2CC3c4ccccc4C(C)c4ccc(F)cc4C3O2)c1C
InChIInChI=1S/C27H28FNO/c1-15-8-11-26(29)23(16(15)2)13-19-14-25-22-7-5-4-6-20(22)17(3)21-10-9-18(28)12-24(21)27(25)30-19/h4-12,17,19,25,27H,13-14,29H2,1-3H3
InChIKeyQTWCULSPAHMQGG-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.35
Rot. Bonds2

About 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline

2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline (PubChem CID 69118577) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline.

Molecular Properties

Compound Name2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline
PubChem CID69118577
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(N)c(CC2CC3c4ccccc4C(C)c4ccc(F)cc4C3O2)c1C
InChIInChI=1S/C27H28FNO/c1-15-8-11-26(29)23(16(15)2)13-19-14-25-22-7-5-4-6-20(22)17(3)21-10-9-18(28)12-24(21)27(25)30-19/h4-12,17,19,25,27H,13-14,29H2,1-3H3
InChIKeyQTWCULSPAHMQGG-UHFFFAOYSA-N
XLogP6.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline with MolForge

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Related Compounds

1-[(2S,4R,6R,13R)-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N-methylmethanamine;hydrochloride
CID 141254227
1-[(2S,4S,6R)-17-fluoro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11162779
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,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol
CID 58948749
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-[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
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
[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
CID 58948727
(2R,6R)-17-fluoro-9-iodo-4-(iodomethyl)-3-oxa-13-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7(12),8,10,15,17-hexaene
CID 59827006
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

Frequently Asked Questions

What is the IUPAC name of 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline?
The IUPAC name of 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline (CID 69118577) is 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline.
What is the SMILES notation for 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline?
The canonical SMILES for 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline is Cc1ccc(N)c(CC2CC3c4ccccc4C(C)c4ccc(F)cc4C3O2)c1C.
What is the InChIKey of 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline?
The InChIKey is QTWCULSPAHMQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO/c1-15-8-11-26(29)23(16(15)2)13-19-14-25-22-7-5-4-6-20(22)17(3)21-10-9-18(28)12-24(21)27(25)30-19/h4-12,17,19,25,27H,13-14,29H2,1-3H3.
What are the key properties of 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline?
2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline has a molecular weight of 401.53 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl)methyl]-3,4-dimethylaniline is sourced from PubChem (CID 69118577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).