(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one

C21H18N2O2 — CID 139159871

IUPAC(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one
SMILESCC(C)c1ccc2c(c1)C(=O)C1=C(c3ccc[nH]3)c3cccn3[C@H]1O2
InChIInChI=1S/C21H18N2O2/c1-12(2)13-7-8-17-14(11-13)20(24)19-18(15-5-3-9-22-15)16-6-4-10-23(16)21(19)25-17/h3-12,21-22H,1-2H3/t21-/m0/s1
InChIKeyYJTUFKOPDJVBAQ-NRFANRHFSA-N
MW330.39 g/mol
LogP4.53
Rot. Bonds2

About (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one

(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one (PubChem CID 139159871) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one
PubChem CID139159871
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one
SMILESCC(C)c1ccc2c(c1)C(=O)C1=C(c3ccc[nH]3)c3cccn3[C@H]1O2
InChIInChI=1S/C21H18N2O2/c1-12(2)13-7-8-17-14(11-13)20(24)19-18(15-5-3-9-22-15)16-6-4-10-23(16)21(19)25-17/h3-12,21-22H,1-2H3/t21-/m0/s1
InChIKeyYJTUFKOPDJVBAQ-NRFANRHFSA-N
XLogP4.53
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one (CID 139159871) is (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one is CC(C)c1ccc2c(c1)C(=O)C1=C(c3ccc[nH]3)c3cccn3[C@H]1O2.
What is the InChIKey of (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is YJTUFKOPDJVBAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-12(2)13-7-8-17-14(11-13)20(24)19-18(15-5-3-9-22-15)16-6-4-10-23(16)21(19)25-17/h3-12,21-22H,1-2H3/t21-/m0/s1.
What are the key properties of (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one?
(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 330.39 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 139159871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).