[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate

C22H18FN3O5S — CID 70346380

IUPAC[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
SMILESNCC12C=CC=CC1CN(c1c(F)cc3c(=O)c(OC(=O)O)c4scc5n4c3c1OC5)C2
InChIInChI=1S/C22H18FN3O5S/c23-14-5-13-15-18(16(14)25-6-11-3-1-2-4-22(11,9-24)10-25)30-7-12-8-32-20(26(12)15)19(17(13)27)31-21(28)29/h1-5,8,11H,6-7,9-10,24H2,(H,28,29)
InChIKeyYZUBFSXVPLVGSR-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.11
Rot. Bonds3

About [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate

[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate (PubChem CID 70346380) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
PubChem CID70346380
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
SMILESNCC12C=CC=CC1CN(c1c(F)cc3c(=O)c(OC(=O)O)c4scc5n4c3c1OC5)C2
InChIInChI=1S/C22H18FN3O5S/c23-14-5-13-15-18(16(14)25-6-11-3-1-2-4-22(11,9-24)10-25)30-7-12-8-32-20(26(12)15)19(17(13)27)31-21(28)29/h1-5,8,11H,6-7,9-10,24H2,(H,28,29)
InChIKeyYZUBFSXVPLVGSR-UHFFFAOYSA-N
XLogP3.11
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
CID 70281130
6-fluoro-5-(3-methylpiperazin-1-yl)-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14390999
5-(3-acetamidopyrrolidin-1-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14673311
[10-[1-(aminomethyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-9-fluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl] hydrogen carbonate
CID 70280784
5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one
CID 169152935
[10-(1-amino-7-methyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-9-fluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl] hydrogen carbonate
CID 70283683
[6-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate;hydrochloride
CID 70111154
[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70345693
(14-cyclopropylimino-9,10-difluoro-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl) hydrogen carbonate
CID 67799967
(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate
CID 70284934
[6-(1-amino-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 70283220
7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22878418

Frequently Asked Questions

What is the IUPAC name of [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate?
The IUPAC name of [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate (CID 70346380) is [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate.
What is the SMILES notation for [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate?
The canonical SMILES for [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate is NCC12C=CC=CC1CN(c1c(F)cc3c(=O)c(OC(=O)O)c4scc5n4c3c1OC5)C2.
What is the InChIKey of [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate?
The InChIKey is YZUBFSXVPLVGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c23-14-5-13-15-18(16(14)25-6-11-3-1-2-4-22(11,9-24)10-25)30-7-12-8-32-20(26(12)15)19(17(13)27)31-21(28)29/h1-5,8,11H,6-7,9-10,24H2,(H,28,29).
What are the key properties of [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate?
[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate has a molecular weight of 455.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate is sourced from PubChem (CID 70346380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).