(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

C22H21FN6O2 — CID 158327248

IUPAC(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESCc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32
InChIInChI=1S/C22H21FN6O2/c1-12-17-18-25-16(3-7-29(18)27-12)28-6-2-13-9-22(13,28)15-8-14(23)10-24-20(15)31-11-21(4-5-21)26-19(17)30/h3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,26,30)/t13-,22+/m0/s1
InChIKeyPGVGPIXVOPZIPR-WHEQGISXSA-N
MW420.45 g/mol
LogP2.35
Rot. Bonds

About (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one

(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (PubChem CID 158327248) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.

Molecular Properties

Compound Name(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
PubChem CID158327248
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
SMILESCc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32
InChIInChI=1S/C22H21FN6O2/c1-12-17-18-25-16(3-7-29(18)27-12)28-6-2-13-9-22(13,28)15-8-14(23)10-24-20(15)31-11-21(4-5-21)26-19(17)30/h3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,26,30)/t13-,22+/m0/s1
InChIKeyPGVGPIXVOPZIPR-WHEQGISXSA-N
XLogP2.35
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,7R)-10-fluoro-16,16-dimethyl-19-methylidene-14-oxa-2,12,18,22,23,26-hexazahexacyclo[18.5.2.02,7.05,7.08,13.023,27]heptacosa-1(26),8(13),9,11,20(27),21,24-heptaene
CID 159884617
(5S,7R,15R)-10-fluoro-15-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553803
(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553862
(16R)-10-fluoro-16-methyl-18-methylidene-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
CID 158866360
(5S,7R)-10-fluoro-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15R)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,15S)-10-fluoro-15-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene;(5S,7R,16S)-10-fluoro-16-methyl-18-methylidene-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene
CID 159742949
N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methylpyridine-2-carboxamide
CID 139495935
5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-nitropyrazolo[1,5-a]pyrimidine
CID 155674461
(6S)-9-fluoro-19-methyl-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-heptaen-17-one
CID 158257148
N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]piperazine-1-carboxamide
CID 139495926
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
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
(3R)-N-[5-[(1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 155771747

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The IUPAC name of (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one (CID 158327248) is (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one.
What is the SMILES notation for (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The canonical SMILES for (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is Cc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.
What is the InChIKey of (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
The InChIKey is PGVGPIXVOPZIPR-WHEQGISXSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12-17-18-25-16(3-7-29(18)27-12)28-6-2-13-9-22(13,28)15-8-14(23)10-24-20(15)31-11-21(4-5-21)26-19(17)30/h3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,26,30)/t13-,22+/m0/s1.
What are the key properties of (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one?
(5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one has a molecular weight of 420.45 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-10-fluoro-20-methylspiro[14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one is sourced from PubChem (CID 158327248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).