2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid

C33H40FN5O7 — CID 155496282

IUPAC2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(CC(=O)O)CCN(C(=O)c1ccccc1F)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C33H40FN5O7/c1-44-27-16-26-24(30(45-2)31(27)46-3)15-22-19-37(20-29(41)42)13-14-38(33(43)23-8-4-5-9-25(23)34)12-10-28(40)35-17-21-7-6-11-39(18-21)32(22)36-26/h4-5,8-9,15-16,21H,6-7,10-14,17-20H2,1-3H3,(H,35,40)(H,41,42)
InChIKeyRZLUUEZMHCUNOU-UHFFFAOYSA-N
MW637.71 g/mol
LogP3.16
Rot. Bonds6

About 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid

2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid (PubChem CID 155496282) has the molecular formula C33H40FN5O7 and a molecular weight of 637.71 g/mol. Its IUPAC name is 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid.

Molecular Properties

Compound Name2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid
PubChem CID155496282
Molecular FormulaC33H40FN5O7
Molecular Weight637.71 g/mol
Exact Mass637.29
IUPAC Name2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(CC(=O)O)CCN(C(=O)c1ccccc1F)CCC(=O)NCC1CCCN3C1
InChIInChI=1S/C33H40FN5O7/c1-44-27-16-26-24(30(45-2)31(27)46-3)15-22-19-37(20-29(41)42)13-14-38(33(43)23-8-4-5-9-25(23)34)12-10-28(40)35-17-21-7-6-11-39(18-21)32(22)36-26/h4-5,8-9,15-16,21H,6-7,10-14,17-20H2,1-3H3,(H,35,40)(H,41,42)
InChIKeyRZLUUEZMHCUNOU-UHFFFAOYSA-N
XLogP3.16
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid with MolForge

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Related Compounds

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N-[3-(3-Cyano-6-methoxy-quinolin-2-ylamino)-propyl]-3,4,5-trimethoxy-benzamide
CID 647126
Ethyl 1-({2-[(3,4-dimethoxyphenyl)amino]quinolin-4-yl}carbonyl)piperidine-3-carboxylate
CID 3241424
2-[(3,4-Dimethoxyphenyl)amino]-N-[3-(morpholin-4-YL)propyl]quinoline-4-carboxamide
CID 9551021
methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate
CID 14423394
N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-3-(dimethylamino)benzamide;(Z)-but-2-enedioic acid
CID 44523292
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44532184
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
CID 44532221
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 44532804
Methyl 4-[4-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methylcarbamoyl]phenyl]benzoate
CID 44532806
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide
CID 44532831

Frequently Asked Questions

What is the IUPAC name of 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid?
The IUPAC name of 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid (CID 155496282) is 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid.
What is the SMILES notation for 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid?
The canonical SMILES for 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid is COc1cc2nc3c(cc2c(OC)c1OC)CN(CC(=O)O)CCN(C(=O)c1ccccc1F)CCC(=O)NCC1CCCN3C1.
What is the InChIKey of 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid?
The InChIKey is RZLUUEZMHCUNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O7/c1-44-27-16-26-24(30(45-2)31(27)46-3)15-22-19-37(20-29(41)42)13-14-38(33(43)23-8-4-5-9-25(23)34)12-10-28(40)35-17-21-7-6-11-39(18-21)32(22)36-26/h4-5,8-9,15-16,21H,6-7,10-14,17-20H2,1-3H3,(H,35,40)(H,41,42).
What are the key properties of 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid?
2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid has a molecular weight of 637.71 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(2-fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid is sourced from PubChem (CID 155496282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).