2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole

C22H23N3O — CID 134169749

IUPAC2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole
SMILESCC[C@@]12C=C(c3ncco3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C22H23N3O/c1-2-22-9-5-11-24-12-8-16-15-6-3-4-7-17(15)25(19(16)20(22)24)18(14-22)21-23-10-13-26-21/h3-4,6-7,10,13-14,20H,2,5,8-9,11-12H2,1H3/t20-,22+/m1/s1
InChIKeyOOOVJGPQICSYLF-IRLDBZIGSA-N
MW345.45 g/mol
LogP4.62
Rot. Bonds2

About 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole

2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole (PubChem CID 134169749) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole
PubChem CID134169749
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole
SMILESCC[C@@]12C=C(c3ncco3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C22H23N3O/c1-2-22-9-5-11-24-12-8-16-15-6-3-4-7-17(15)25(19(16)20(22)24)18(14-22)21-23-10-13-26-21/h3-4,6-7,10,13-14,20H,2,5,8-9,11-12H2,1H3/t20-,22+/m1/s1
InChIKeyOOOVJGPQICSYLF-IRLDBZIGSA-N
XLogP4.62
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole with MolForge

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Related Compounds

5-ethyl-2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4-methyl-1,3-oxazole
CID 122485550
2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4,5-dihydro-1,3-oxazole
CID 145131740
(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 122485533
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonitrile
CID 123964098
sodium (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 24777908
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559073
(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559074
N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]-1-phenylmethanamine
CID 162669080
(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 162659218
bis(ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate);hydrochloride
CID 135324899
(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
CID 122485446
5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4-methyl-3-(trifluoromethyl)-5H-1,2,4-oxadiazole
CID 146507525

Frequently Asked Questions

What is the IUPAC name of 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole?
The IUPAC name of 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole (CID 134169749) is 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole.
What is the SMILES notation for 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole?
The canonical SMILES for 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole is CC[C@@]12C=C(c3ncco3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole?
The InChIKey is OOOVJGPQICSYLF-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-22-9-5-11-24-12-8-16-15-6-3-4-7-17(15)25(19(16)20(22)24)18(14-22)21-23-10-13-26-21/h3-4,6-7,10,13-14,20H,2,5,8-9,11-12H2,1H3/t20-,22+/m1/s1.
What are the key properties of 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole?
2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole has a molecular weight of 345.45 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole is sourced from PubChem (CID 134169749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).