(5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

C19H21N5O2 — CID 121416436

IUPAC(5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCn1ncc2cc3nc(c21)CCCOC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C19H21N5O2/c1-24-18-14(11-20-24)10-17-21-15(18)8-5-9-26-12-16(22-19(25)23-17)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H2,21,22,23,25)/t16-/m1/s1
InChIKeyBHKSQASETWLPNC-MRXNPFEDSA-N
MW351.41 g/mol
LogP2.79
Rot. Bonds1

About (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

(5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (PubChem CID 121416436) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.

Molecular Properties

Compound Name(5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
PubChem CID121416436
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCn1ncc2cc3nc(c21)CCCOC[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C19H21N5O2/c1-24-18-14(11-20-24)10-17-21-15(18)8-5-9-26-12-16(22-19(25)23-17)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H2,21,22,23,25)/t16-/m1/s1
InChIKeyBHKSQASETWLPNC-MRXNPFEDSA-N
XLogP2.79
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The IUPAC name of (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (CID 121416436) is (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.
What is the SMILES notation for (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The canonical SMILES for (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is Cn1ncc2cc3nc(c21)CCCOC[C@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The InChIKey is BHKSQASETWLPNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-24-18-14(11-20-24)10-17-21-15(18)8-5-9-26-12-16(22-19(25)23-17)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H2,21,22,23,25)/t16-/m1/s1.
What are the key properties of (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
(5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one has a molecular weight of 351.41 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-13-methyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is sourced from PubChem (CID 121416436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).