2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene

C18H21N5O — CID 166628079

IUPAC2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
SMILESCN1Cc2cccc(c2)OCCCNCc2cnn3ccc1nc23
InChIInChI=1S/C18H21N5O/c1-22-13-14-4-2-5-16(10-14)24-9-3-7-19-11-15-12-20-23-8-6-17(22)21-18(15)23/h2,4-6,8,10,12,19H,3,7,9,11,13H2,1H3
InChIKeyLBEROPIVJRZZRA-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.24
Rot. Bonds

About 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene

2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene (PubChem CID 166628079) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
PubChem CID166628079
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
SMILESCN1Cc2cccc(c2)OCCCNCc2cnn3ccc1nc23
InChIInChI=1S/C18H21N5O/c1-22-13-14-4-2-5-16(10-14)24-9-3-7-19-11-15-12-20-23-8-6-17(22)21-18(15)23/h2,4-6,8,10,12,19H,3,7,9,11,13H2,1H3
InChIKeyLBEROPIVJRZZRA-UHFFFAOYSA-N
XLogP2.24
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene with MolForge

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Related Compounds

5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
US10246466, Example 75
CID 124166799
1-(2-Methoxybenzyl)-1H-pyrazol-5-amine
CID 3161263
1-((4-methoxyphenyl)methyl)-1H-pyrazol-5-amine
CID 3161262
N-(1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
CID 24793273
14-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626665
(6R)-N-ethyl-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-17-carboxamide
CID 54670446
(13R)-3-fluoro-14-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.12,6.110,13.018,21]tetracosa-1(21),2,4,6(24),15(22),16,19-heptaene
CID 118975188
(9S)-3-fluoro-17-methyl-7-oxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354018
(9S)-3-fluoro-11,17-dimethyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354021
(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354061
(9S)-3-fluoro-7-oxa-13,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,13.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 137014417

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The IUPAC name of 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene (CID 166628079) is 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene.
What is the SMILES notation for 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The canonical SMILES for 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene is CN1Cc2cccc(c2)OCCCNCc2cnn3ccc1nc23.
What is the InChIKey of 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The InChIKey is LBEROPIVJRZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-22-13-14-4-2-5-16(10-14)24-9-3-7-19-11-15-12-20-23-8-6-17(22)21-18(15)23/h2,4-6,8,10,12,19H,3,7,9,11,13H2,1H3.
What are the key properties of 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene has a molecular weight of 323.40 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 166628079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).