[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate

C30H38FN3O6 — CID 86268623

IUPAC[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate
SMILESCC(C)OC(=O)OC[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C.O=C[O-]
InChIInChI=1S/C29H37FN3O4.CH2O2/c1-20(2)37-29(35)36-19-33(16-5-8-27(34)21-9-11-22(30)12-10-21)17-13-25-24(18-33)23-6-4-7-26-28(23)32(25)15-14-31(26)3;2-1-3/h4,6-7,9-12,20,24-25H,5,8,13-19H2,1-3H3;1H,(H,2,3)/q+1;/p-1/t24-,25-,33?;/m0./s1
InChIKeyNJUVROJETGSAKP-DOUCHQRTSA-M
MW555.65 g/mol
LogP3.32
Rot. Bonds8

About [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate

[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate (PubChem CID 86268623) has the molecular formula C30H38FN3O6 and a molecular weight of 555.65 g/mol. Its IUPAC name is [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate.

Molecular Properties

Compound Name[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate
PubChem CID86268623
Molecular FormulaC30H38FN3O6
Molecular Weight555.65 g/mol
Exact Mass555.27
IUPAC Name[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate
SMILESCC(C)OC(=O)OC[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C.O=C[O-]
InChIInChI=1S/C29H37FN3O4.CH2O2/c1-20(2)37-29(35)36-19-33(16-5-8-27(34)21-9-11-22(30)12-10-21)17-13-25-24(18-33)23-6-4-7-26-28(23)32(25)15-14-31(26)3;2-1-3/h4,6-7,9-12,20,24-25H,5,8,13-19H2,1-3H3;1H,(H,2,3)/q+1;/p-1/t24-,25-,33?;/m0./s1
InChIKeyNJUVROJETGSAKP-DOUCHQRTSA-M
XLogP3.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate?
The IUPAC name of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate (CID 86268623) is [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate.
What is the SMILES notation for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate?
The canonical SMILES for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate is CC(C)OC(=O)OC[N+]1(CCCC(=O)c2ccc(F)cc2)CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C.O=C[O-].
What is the InChIKey of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate?
The InChIKey is NJUVROJETGSAKP-DOUCHQRTSA-M. The full InChI is InChI=1S/C29H37FN3O4.CH2O2/c1-20(2)37-29(35)36-19-33(16-5-8-27(34)21-9-11-22(30)12-10-21)17-13-25-24(18-33)23-6-4-7-26-28(23)32(25)15-14-31(26)3;2-1-3/h4,6-7,9-12,20,24-25H,5,8,13-19H2,1-3H3;1H,(H,2,3)/q+1;/p-1/t24-,25-,33?;/m0./s1.
What are the key properties of [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate?
[(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate has a molecular weight of 555.65 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4-diaza-12-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]methyl propan-2-yl carbonate formate is sourced from PubChem (CID 86268623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).