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

C28H26Cl2FN5O2 — CID 155460248

IUPAC4,6-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
SMILESCC1OC2N=C3c4c(cc(-c5c(N)c(Cl)cc(Cl)c5F)cc4N2c2ccccc21)OC[C@@H]1CN[C@H](C)CN31
InChIInChI=1S/C28H26Cl2FN5O2/c1-13-11-35-16(10-33-13)12-37-22-8-15(23-25(31)18(29)9-19(30)26(23)32)7-21-24(22)27(35)34-28-36(21)20-6-4-3-5-17(20)14(2)38-28/h3-9,13-14,16,28,33H,10-12,32H2,1-2H3/t13-,14?,16+,28?/m1/s1
InChIKeyOFVQGJDERZJORL-WDVJHSEZSA-N
MW554.45 g/mol
LogP5.71
Rot. Bonds1

About 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

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 (PubChem CID 155460248) has the molecular formula C28H26Cl2FN5O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID155460248
Molecular FormulaC28H26Cl2FN5O2
Molecular Weight554.45 g/mol
Exact Mass553.14
IUPAC Name4,6-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
SMILESCC1OC2N=C3c4c(cc(-c5c(N)c(Cl)cc(Cl)c5F)cc4N2c2ccccc21)OC[C@@H]1CN[C@H](C)CN31
InChIInChI=1S/C28H26Cl2FN5O2/c1-13-11-35-16(10-33-13)12-37-22-8-15(23-25(31)18(29)9-19(30)26(23)32)7-21-24(22)27(35)34-28-36(21)20-6-4-3-5-17(20)14(2)38-28/h3-9,13-14,16,28,33H,10-12,32H2,1-2H3/t13-,14?,16+,28?/m1/s1
InChIKeyOFVQGJDERZJORL-WDVJHSEZSA-N
XLogP5.71
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC2N=C3c4c(cc(-c5c(N)c(Cl)cc(Cl)c5F)cc4N2c2ccccc21)OC[C@@H]1CN[C@H](C)CN31.
What is the InChIKey of 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?
The InChIKey is OFVQGJDERZJORL-WDVJHSEZSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O2/c1-13-11-35-16(10-33-13)12-37-22-8-15(23-25(31)18(29)9-19(30)26(23)32)7-21-24(22)27(35)34-28-36(21)20-6-4-3-5-17(20)14(2)38-28/h3-9,13-14,16,28,33H,10-12,32H2,1-2H3/t13-,14?,16+,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.45 g/mol, XLogP of 5.71, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155460248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).