2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline

C28H28FN5O2 — CID 155460288

IUPAC2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline
SMILESCC1OC2N=C3c4c(cc(-c5c(N)cccc5F)cc4N2c2ccccc21)OC[C@@H]1CN[C@H](C)CN31
InChIInChI=1S/C28H28FN5O2/c1-15-13-33-18(12-31-15)14-35-24-11-17(25-20(29)7-5-8-21(25)30)10-23-26(24)27(33)32-28-34(23)22-9-4-3-6-19(22)16(2)36-28/h3-11,15-16,18,28,31H,12-14,30H2,1-2H3/t15-,16?,18+,28?/m1/s1
InChIKeyJLWOTUPIHZMYOB-YMKNRIOOSA-N
MW485.56 g/mol
LogP4.40
Rot. Bonds1

About 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline

2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline (PubChem CID 155460288) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline
PubChem CID155460288
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline
SMILESCC1OC2N=C3c4c(cc(-c5c(N)cccc5F)cc4N2c2ccccc21)OC[C@@H]1CN[C@H](C)CN31
InChIInChI=1S/C28H28FN5O2/c1-15-13-33-18(12-31-15)14-35-24-11-17(25-20(29)7-5-8-21(25)30)10-23-26(24)27(33)32-28-34(23)22-9-4-3-6-19(22)16(2)36-28/h3-11,15-16,18,28,31H,12-14,30H2,1-2H3/t15-,16?,18+,28?/m1/s1
InChIKeyJLWOTUPIHZMYOB-YMKNRIOOSA-N
XLogP4.40
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline with MolForge

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Related Compounds

2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
CID 142268863
(7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-16-thione
CID 155460195
1-[(7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(2-propan-2-ylphenyl)-16-sulfanylidene-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-5-yl]prop-2-en-1-one
CID 155460223
(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460228
(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460229
(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460231
(4S,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460232
(7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460233
(4S,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460241
(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460243
4,6-dichloro-2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline
CID 155460248
tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 155460345

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline?
The IUPAC name of 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline (CID 155460288) is 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline.
What is the SMILES notation for 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline?
The canonical SMILES for 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline is CC1OC2N=C3c4c(cc(-c5c(N)cccc5F)cc4N2c2ccccc21)OC[C@@H]1CN[C@H](C)CN31.
What is the InChIKey of 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline?
The InChIKey is JLWOTUPIHZMYOB-YMKNRIOOSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-15-13-33-18(12-31-15)14-35-24-11-17(25-20(29)7-5-8-21(25)30)10-23-26(24)27(33)32-28-34(23)22-9-4-3-6-19(22)16(2)36-28/h3-11,15-16,18,28,31H,12-14,30H2,1-2H3/t15-,16?,18+,28?/m1/s1.
What are the key properties of 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline?
2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline has a molecular weight of 485.56 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline is sourced from PubChem (CID 155460288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).