N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C33H35FN6O4 — CID 168935217

IUPACN-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nc3n4c(cnc(N)c24)/C=C/CCOCCC(=O)N[C@@H]2CC[C@@H]3C2)cc1
InChIInChI=1S/C33H35FN6O4/c1-43-27-12-10-23(34)17-26(27)33(42)37-18-20-5-7-21(8-6-20)29-30-31(35)36-19-25-4-2-3-14-44-15-13-28(41)38-24-11-9-22(16-24)32(39-29)40(25)30/h2,4-8,10,12,17,19,22,24H,3,9,11,13-16,18H2,1H3,(H2,35,36)(H,37,42)(H,38,41)/b4-2+/t22-,24-/m1/s1
InChIKeyLREZLQDPMXAZLP-FOURDNJKSA-N
MW598.68 g/mol
LogP4.63
Rot. Bonds5

About N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 168935217) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID168935217
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC NameN-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nc3n4c(cnc(N)c24)/C=C/CCOCCC(=O)N[C@@H]2CC[C@@H]3C2)cc1
InChIInChI=1S/C33H35FN6O4/c1-43-27-12-10-23(34)17-26(27)33(42)37-18-20-5-7-21(8-6-20)29-30-31(35)36-19-25-4-2-3-14-44-15-13-28(41)38-24-11-9-22(16-24)32(39-29)40(25)30/h2,4-8,10,12,17,19,22,24H,3,9,11,13-16,18H2,1H3,(H2,35,36)(H,37,42)(H,38,41)/b4-2+/t22-,24-/m1/s1
InChIKeyLREZLQDPMXAZLP-FOURDNJKSA-N
XLogP4.63
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 168935217) is N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nc3n4c(cnc(N)c24)/C=C/CCOCCC(=O)N[C@@H]2CC[C@@H]3C2)cc1.
What is the InChIKey of N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is LREZLQDPMXAZLP-FOURDNJKSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-43-27-12-10-23(34)17-26(27)33(42)37-18-20-5-7-21(8-6-20)29-30-31(35)36-19-25-4-2-3-14-44-15-13-28(41)38-24-11-9-22(16-24)32(39-29)40(25)30/h2,4-8,10,12,17,19,22,24H,3,9,11,13-16,18H2,1H3,(H2,35,36)(H,37,42)(H,38,41)/b4-2+/t22-,24-/m1/s1.
What are the key properties of N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 598.68 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 168935217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).