17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid

C26H18FN3O5 — CID 6712757

IUPAC17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid
SMILESN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
InChIInChI=1S/C26H18FN3O5/c27-17-7-15-22-25(23(17)29-6-5-12(28)10-29)35-21-8-14-13-3-1-2-4-19(13)34-20(14)9-18(21)30(22)11-16(24(15)31)26(32)33/h1-4,7-9,11-12H,5-6,10,28H2,(H,32,33)/t12-/m0/s1
InChIKeyMVQGDECFIIBKAY-LBPRGKRZSA-N
MW471.44 g/mol
LogP4.37
Rot. Bonds2

About 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid

17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid (PubChem CID 6712757) has the molecular formula C26H18FN3O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid.

Molecular Properties

Compound Name17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid
PubChem CID6712757
Molecular FormulaC26H18FN3O5
Molecular Weight471.44 g/mol
Exact Mass471.12
IUPAC Name17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid
SMILESN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
InChIInChI=1S/C26H18FN3O5/c27-17-7-15-22-25(23(17)29-6-5-12(28)10-29)35-21-8-14-13-3-1-2-4-19(13)34-20(14)9-18(21)30(22)11-16(24(15)31)26(32)33/h1-4,7-9,11-12H,5-6,10,28H2,(H,32,33)/t12-/m0/s1
InChIKeyMVQGDECFIIBKAY-LBPRGKRZSA-N
XLogP4.37
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?
The IUPAC name of 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid (CID 6712757) is 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid.
What is the SMILES notation for 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?
The canonical SMILES for 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid is N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.
What is the InChIKey of 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?
The InChIKey is MVQGDECFIIBKAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H18FN3O5/c27-17-7-15-22-25(23(17)29-6-5-12(28)10-29)35-21-8-14-13-3-1-2-4-19(13)34-20(14)9-18(21)30(22)11-16(24(15)31)26(32)33/h1-4,7-9,11-12H,5-6,10,28H2,(H,32,33)/t12-/m0/s1.
What are the key properties of 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?
17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid has a molecular weight of 471.44 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(3S)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid is sourced from PubChem (CID 6712757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).