3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride

C31H35ClFN3O5 — CID 171709059

IUPAC3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)CCCCN)C23.Cl
InChIInChI=1S/C31H34FN3O5.ClH/c1-38-27-11-6-21-18-28(27)39-16-4-14-34-31(37)25-19-23(8-10-26(25)32)40-22-7-9-24-20(17-22)12-15-35(30(21)24)29(36)5-2-3-13-33;/h6-11,17-19,30H,2-5,12-16,33H2,1H3,(H,34,37);1H
InChIKeyUVDANULJQFVJBJ-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.16
Rot. Bonds5

About 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride

3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride (PubChem CID 171709059) has the molecular formula C31H35ClFN3O5 and a molecular weight of 584.09 g/mol. Its IUPAC name is 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride.

Molecular Properties

Compound Name3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride
PubChem CID171709059
Molecular FormulaC31H35ClFN3O5
Molecular Weight584.09 g/mol
Exact Mass583.22
IUPAC Name3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)CCCCN)C23.Cl
InChIInChI=1S/C31H34FN3O5.ClH/c1-38-27-11-6-21-18-28(27)39-16-4-14-34-31(37)25-19-23(8-10-26(25)32)40-22-7-9-24-20(17-22)12-15-35(30(21)24)29(36)5-2-3-13-33;/h6-11,17-19,30H,2-5,12-16,33H2,1H3,(H,34,37);1H
InChIKeyUVDANULJQFVJBJ-UHFFFAOYSA-N
XLogP5.16
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride with MolForge

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Related Compounds

15-fluoro-24-methoxy-3-[3-(2-oxopyrrolidin-1-yl)propanoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169412116
3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 170512391
3-(1-ethylpyrazole-4-carbonyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411350
3-(1H-benzimidazole-2-carbonyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169413158
15-fluoro-24-methoxy-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411188
3-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166615506
3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166624008
15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620645
3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169411167
15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
CID 166623383
3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166613093
15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620021

Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride?
The IUPAC name of 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride (CID 171709059) is 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride.
What is the SMILES notation for 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride?
The canonical SMILES for 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)CCCCN)C23.Cl.
What is the InChIKey of 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride?
The InChIKey is UVDANULJQFVJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O5.ClH/c1-38-27-11-6-21-18-28(27)39-16-4-14-34-31(37)25-19-23(8-10-26(25)32)40-22-7-9-24-20(17-22)12-15-35(30(21)24)29(36)5-2-3-13-33;/h6-11,17-19,30H,2-5,12-16,33H2,1H3,(H,34,37);1H.
What are the key properties of 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride?
3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride has a molecular weight of 584.09 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride is sourced from PubChem (CID 171709059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).