7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C25H15BrN2O4 — CID 58936585

IUPAC7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1OC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1
InChIInChI=1S/C25H15BrN2O4/c26-11-5-8-17-15(9-11)19-21-20(24(30)32-25(21)31)18-14-3-1-2-4-16(14)27-22(18)23(19)28(17)12-6-7-13(29)10-12/h1-9,12-13,27,29H,10H2/t12?,13-/m1/s1
InChIKeyHQJKZDGUEZXKSD-ZGTCLIOFSA-N
MW487.31 g/mol
LogP5.36
Rot. Bonds1

About 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 58936585) has the molecular formula C25H15BrN2O4 and a molecular weight of 487.31 g/mol. Its IUPAC name is 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID58936585
Molecular FormulaC25H15BrN2O4
Molecular Weight487.31 g/mol
Exact Mass486.02
IUPAC Name7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESO=C1OC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1
InChIInChI=1S/C25H15BrN2O4/c26-11-5-8-17-15(9-11)19-21-20(24(30)32-25(21)31)18-14-3-1-2-4-16(14)27-22(18)23(19)28(17)12-6-7-13(29)10-12/h1-9,12-13,27,29H,10H2/t12?,13-/m1/s1
InChIKeyHQJKZDGUEZXKSD-ZGTCLIOFSA-N
XLogP5.36
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 58936585) is 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is O=C1OC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cc(Br)ccc2n1C1C=C[C@@H](O)C1.
What is the InChIKey of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is HQJKZDGUEZXKSD-ZGTCLIOFSA-N. The full InChI is InChI=1S/C25H15BrN2O4/c26-11-5-8-17-15(9-11)19-21-20(24(30)32-25(21)31)18-14-3-1-2-4-16(14)27-22(18)23(19)28(17)12-6-7-13(29)10-12/h1-9,12-13,27,29H,10H2/t12?,13-/m1/s1.
What are the key properties of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 487.31 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 58936585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).