(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

C24H17FN2O — CID 7094447

IUPAC(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
SMILESO=C1c2ccccc2[C@H]2c3[nH]c4ccccc4c3[C@H](c3ccc(F)cc3)CN12
InChIInChI=1S/C24H17FN2O/c25-15-11-9-14(10-12-15)19-13-27-23(16-5-1-2-6-17(16)24(27)28)22-21(19)18-7-3-4-8-20(18)26-22/h1-12,19,23,26H,13H2/t19-,23-/m0/s1
InChIKeyRZECRGIQWCIZHU-CVDCTZTESA-N
MW368.41 g/mol
LogP5.00
Rot. Bonds1

About (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one (PubChem CID 7094447) has the molecular formula C24H17FN2O and a molecular weight of 368.41 g/mol. Its IUPAC name is (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one.

Molecular Properties

Compound Name(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
PubChem CID7094447
Molecular FormulaC24H17FN2O
Molecular Weight368.41 g/mol
Exact Mass368.13
IUPAC Name(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
SMILESO=C1c2ccccc2[C@H]2c3[nH]c4ccccc4c3[C@H](c3ccc(F)cc3)CN12
InChIInChI=1S/C24H17FN2O/c25-15-11-9-14(10-12-15)19-13-27-23(16-5-1-2-6-17(16)24(27)28)22-21(19)18-7-3-4-8-20(18)26-22/h1-12,19,23,26H,13H2/t19-,23-/m0/s1
InChIKeyRZECRGIQWCIZHU-CVDCTZTESA-N
XLogP5.00
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one with MolForge

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Related Compounds

(2S,12R)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094450
(2S,12S)-12-(1,3-benzodioxol-5-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094504
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
3-(4-fluorophenyl)-2-methyl-3H-isoindol-1-one
CID 132524924
(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7096513
(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7095500
(2R,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7095499
9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
CID 3602824
16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 3436174
N-(4-fluorophenyl)-2-[(1S)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 41285083
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602

Frequently Asked Questions

What is the IUPAC name of (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
The IUPAC name of (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one (CID 7094447) is (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one.
What is the SMILES notation for (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
The canonical SMILES for (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one is O=C1c2ccccc2[C@H]2c3[nH]c4ccccc4c3[C@H](c3ccc(F)cc3)CN12.
What is the InChIKey of (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
The InChIKey is RZECRGIQWCIZHU-CVDCTZTESA-N. The full InChI is InChI=1S/C24H17FN2O/c25-15-11-9-14(10-12-15)19-13-27-23(16-5-1-2-6-17(16)24(27)28)22-21(19)18-7-3-4-8-20(18)26-22/h1-12,19,23,26H,13H2/t19-,23-/m0/s1.
What are the key properties of (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one?
(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one has a molecular weight of 368.41 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one is sourced from PubChem (CID 7094447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).