10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

C21H23N7O2 — CID 163588914

IUPAC10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESCc1cnc2c(c1)C1COCCN1c1ccn3ncc(c3n1)C(=O)NC1(CC1)CN2
InChIInChI=1S/C21H23N7O2/c1-13-8-14-16-11-30-7-6-27(16)17-2-5-28-19(25-17)15(10-24-28)20(29)26-21(3-4-21)12-23-18(14)22-9-13/h2,5,8-10,16H,3-4,6-7,11-12H2,1H3,(H,22,23)(H,26,29)
InChIKeyLTRVXETZCZWKBY-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.70
Rot. Bonds

About 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (PubChem CID 163588914) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.

Molecular Properties

Compound Name10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
PubChem CID163588914
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESCc1cnc2c(c1)C1COCCN1c1ccn3ncc(c3n1)C(=O)NC1(CC1)CN2
InChIInChI=1S/C21H23N7O2/c1-13-8-14-16-11-30-7-6-27(16)17-2-5-28-19(25-17)15(10-24-28)20(29)26-21(3-4-21)12-23-18(14)22-9-13/h2,5,8-10,16H,3-4,6-7,11-12H2,1H3,(H,22,23)(H,26,29)
InChIKeyLTRVXETZCZWKBY-UHFFFAOYSA-N
XLogP1.70
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one with MolForge

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Related Compounds

(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 146530179
9,15-dimethyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 142573846
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
16,16-dimethyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 134468302
5-[3-(5-fluoro-2-oxo-1H-pyridin-3-yl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 146530176
9-fluorospiro[3,13-dioxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,3'-oxetane]-17-one
CID 155449483
(6R)-6-ethyl-9,15-difluoro-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 139552530
(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 156622119
(6R,15S)-9-fluoro-15-hydroxy-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 54670255
(15R)-13,13,14,14-tetradeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 156622113
5-methyl-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
CID 90061166
9-fluoro-12-methyl-2,11,14,18,19,22-hexazapentacyclo[14.5.2.17,11.02,6.019,23]tetracosa-1(22),7,9,16(23),17,20-hexaene-15,24-dione
CID 142589468

Frequently Asked Questions

What is the IUPAC name of 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The IUPAC name of 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (CID 163588914) is 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.
What is the SMILES notation for 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The canonical SMILES for 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is Cc1cnc2c(c1)C1COCCN1c1ccn3ncc(c3n1)C(=O)NC1(CC1)CN2.
What is the InChIKey of 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The InChIKey is LTRVXETZCZWKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-13-8-14-16-11-30-7-6-27(16)17-2-5-28-19(25-17)15(10-24-28)20(29)26-21(3-4-21)12-23-18(14)22-9-13/h2,5,8-10,16H,3-4,6-7,11-12H2,1H3,(H,22,23)(H,26,29).
What are the key properties of 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one has a molecular weight of 405.46 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylspiro[5-oxa-2,12,14,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is sourced from PubChem (CID 163588914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).