(1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione

C19H17IN2O3 — CID 11374276

IUPAC(1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione
SMILESC/C=C(\I)CN1C(=O)C[C@]23C1=CCC1OC(=O)N(c4ccccc42)[C@@H]13
InChIInChI=1S/C19H17IN2O3/c1-2-11(20)10-21-15-8-7-14-17-19(15,9-16(21)23)12-5-3-4-6-13(12)22(17)18(24)25-14/h2-6,8,14,17H,7,9-10H2,1H3/b11-2-/t14?,17-,19+/m0/s1
InChIKeyBGJCCYLPLJJUDY-RGPZPWEHSA-N
MW448.26 g/mol
LogP3.49
Rot. Bonds2

About (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione

(1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione (PubChem CID 11374276) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione.

Molecular Properties

Compound Name(1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione
PubChem CID11374276
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Name(1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione
SMILESC/C=C(\I)CN1C(=O)C[C@]23C1=CCC1OC(=O)N(c4ccccc42)[C@@H]13
InChIInChI=1S/C19H17IN2O3/c1-2-11(20)10-21-15-8-7-14-17-19(15,9-16(21)23)12-5-3-4-6-13(12)22(17)18(24)25-14/h2-6,8,14,17H,7,9-10H2,1H3/b11-2-/t14?,17-,19+/m0/s1
InChIKeyBGJCCYLPLJJUDY-RGPZPWEHSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
The IUPAC name of (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione (CID 11374276) is (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione.
What is the SMILES notation for (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
The canonical SMILES for (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione is C/C=C(\I)CN1C(=O)C[C@]23C1=CCC1OC(=O)N(c4ccccc42)[C@@H]13.
What is the InChIKey of (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
The InChIKey is BGJCCYLPLJJUDY-RGPZPWEHSA-N. The full InChI is InChI=1S/C19H17IN2O3/c1-2-11(20)10-21-15-8-7-14-17-19(15,9-16(21)23)12-5-3-4-6-13(12)22(17)18(24)25-14/h2-6,8,14,17H,7,9-10H2,1H3/b11-2-/t14?,17-,19+/m0/s1.
What are the key properties of (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione?
(1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione has a molecular weight of 448.26 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18R)-15-[(Z)-2-iodobut-2-enyl]-10-oxa-8,15-diazapentacyclo[9.6.1.01,14.02,7.08,18]octadeca-2,4,6,13-tetraene-9,16-dione is sourced from PubChem (CID 11374276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).