7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C25H16F2N2O6 — CID 58936550

IUPAC7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESO=C1OC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H16F2N2O6/c26-8-1-3-12-10(5-8)16-18-19(25(34)35-24(18)33)17-11-6-9(27)2-4-13(11)29(21(17)20(16)28-12)14-7-15(30)23(32)22(14)31/h1-6,14-15,22-23,28,30-32H,7H2/t14?,15-,22-,23+/m0/s1
InChIKeyQVERGYZSUOMROF-WYOTWLQCSA-N
MW478.41 g/mol
LogP3.05
Rot. Bonds1

About 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58936550) has the molecular formula C25H16F2N2O6 and a molecular weight of 478.41 g/mol. Its IUPAC name is 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58936550
Molecular FormulaC25H16F2N2O6
Molecular Weight478.41 g/mol
Exact Mass478.10
IUPAC Name7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESO=C1OC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H16F2N2O6/c26-8-1-3-12-10(5-8)16-18-19(25(34)35-24(18)33)17-11-6-9(27)2-4-13(11)29(21(17)20(16)28-12)14-7-15(30)23(32)22(14)31/h1-6,14-15,22-23,28,30-32H,7H2/t14?,15-,22-,23+/m0/s1
InChIKeyQVERGYZSUOMROF-WYOTWLQCSA-N
XLogP3.05
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 58936550) is 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is O=C1OC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1C[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is QVERGYZSUOMROF-WYOTWLQCSA-N. The full InChI is InChI=1S/C25H16F2N2O6/c26-8-1-3-12-10(5-8)16-18-19(25(34)35-24(18)33)17-11-6-9(27)2-4-13(11)29(21(17)20(16)28-12)14-7-15(30)23(32)22(14)31/h1-6,14-15,22-23,28,30-32H,7H2/t14?,15-,22-,23+/m0/s1.
What are the key properties of 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 478.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-difluoro-3-[(2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).