5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine

C23H22FN5 — CID 170246712

IUPAC5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine
SMILESNC1=NCc2cc(F)c([C@@H]3Nc4ccc5cn[nH]c5c4[C@H]4[C@@H]5CC[C@@H](C5)[C@H]43)cc21
InChIInChI=1S/C23H22FN5/c24-16-6-13-8-26-23(25)14(13)7-15(16)22-19-11-2-1-10(5-11)18(19)20-17(28-22)4-3-12-9-27-29-21(12)20/h3-4,6-7,9-11,18-19,22,28H,1-2,5,8H2,(H2,25,26)(H,27,29)/t10-,11+,18+,19-,22+/m1/s1
InChIKeyLSVWATGQFGMKRY-YUVCNIDBSA-N
MW387.46 g/mol
LogP4.22
Rot. Bonds1

About 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine

5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine (PubChem CID 170246712) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine.

Molecular Properties

Compound Name5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine
PubChem CID170246712
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine
SMILESNC1=NCc2cc(F)c([C@@H]3Nc4ccc5cn[nH]c5c4[C@H]4[C@@H]5CC[C@@H](C5)[C@H]43)cc21
InChIInChI=1S/C23H22FN5/c24-16-6-13-8-26-23(25)14(13)7-15(16)22-19-11-2-1-10(5-11)18(19)20-17(28-22)4-3-12-9-27-29-21(12)20/h3-4,6-7,9-11,18-19,22,28H,1-2,5,8H2,(H2,25,26)(H,27,29)/t10-,11+,18+,19-,22+/m1/s1
InChIKeyLSVWATGQFGMKRY-YUVCNIDBSA-N
XLogP4.22
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine with MolForge

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Related Compounds

2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
2-amino-4-fluoro-5-[(1R,2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzenecarboximidamide
CID 162431229
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
6-fluoro-5-[(1R,2S,13R,14R,15S)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 169279482
6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 170247378
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene
CID 170246696
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine?
The IUPAC name of 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine (CID 170246712) is 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine.
What is the SMILES notation for 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine?
The canonical SMILES for 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine is NC1=NCc2cc(F)c([C@@H]3Nc4ccc5cn[nH]c5c4[C@H]4[C@@H]5CC[C@@H](C5)[C@H]43)cc21.
What is the InChIKey of 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine?
The InChIKey is LSVWATGQFGMKRY-YUVCNIDBSA-N. The full InChI is InChI=1S/C23H22FN5/c24-16-6-13-8-26-23(25)14(13)7-15(16)22-19-11-2-1-10(5-11)18(19)20-17(28-22)4-3-12-9-27-29-21(12)20/h3-4,6-7,9-11,18-19,22,28H,1-2,5,8H2,(H2,25,26)(H,27,29)/t10-,11+,18+,19-,22+/m1/s1.
What are the key properties of 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine?
5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine has a molecular weight of 387.46 g/mol, XLogP of 4.22, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(1R,2S,13R,14R,15S)-5,6,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),6,9-tetraen-13-yl]-3H-isoindol-1-amine is sourced from PubChem (CID 170246712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).