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

C34H29FN4O5 — CID 169413158

IUPAC3-(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
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1nc4ccccc4[nH]1)C23
InChIInChI=1S/C34H29FN4O5/c1-42-29-12-7-21-18-30(29)43-16-4-14-36-33(40)25-19-23(9-11-26(25)35)44-22-8-10-24-20(17-22)13-15-39(31(21)24)34(41)32-37-27-5-2-3-6-28(27)38-32/h2-3,5-12,17-19,31H,4,13-16H2,1H3,(H,36,40)(H,37,38)
InChIKeyVOMRXFSWDNSKBA-UHFFFAOYSA-N
MW592.63 g/mol
LogP5.80
Rot. Bonds2

About 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

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 (PubChem CID 169413158) has the molecular formula C34H29FN4O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID169413158
Molecular FormulaC34H29FN4O5
Molecular Weight592.63 g/mol
Exact Mass592.21
IUPAC Name3-(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
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1nc4ccccc4[nH]1)C23
InChIInChI=1S/C34H29FN4O5/c1-42-29-12-7-21-18-30(29)43-16-4-14-36-33(40)25-19-23(9-11-26(25)35)44-22-8-10-24-20(17-22)13-15-39(31(21)24)34(41)32-37-27-5-2-3-6-28(27)38-32/h2-3,5-12,17-19,31H,4,13-16H2,1H3,(H,36,40)(H,37,38)
InChIKeyVOMRXFSWDNSKBA-UHFFFAOYSA-N
XLogP5.80
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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
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-(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-[(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-[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-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-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 169417393
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
15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-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 166613473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1nc4ccccc4[nH]1)C23.
What is the InChIKey of 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?
The InChIKey is VOMRXFSWDNSKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O5/c1-42-29-12-7-21-18-30(29)43-16-4-14-36-33(40)25-19-23(9-11-26(25)35)44-22-8-10-24-20(17-22)13-15-39(31(21)24)34(41)32-37-27-5-2-3-6-28(27)38-32/h2-3,5-12,17-19,31H,4,13-16H2,1H3,(H,36,40)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 592.63 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169413158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).