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

C35H34FN5O6 — CID 169411188

IUPAC15-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
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1cnc(N4CCOCC4)nc1)C23
InChIInChI=1S/C35H34FN5O6/c1-44-30-8-3-23-18-31(30)46-14-2-10-37-33(42)28-19-26(5-7-29(28)36)47-25-4-6-27-22(17-25)9-11-41(32(23)27)34(43)24-20-38-35(39-21-24)40-12-15-45-16-13-40/h3-8,17-21,32H,2,9-16H2,1H3,(H,37,42)
InChIKeyAOTUESZWFHHLEB-UHFFFAOYSA-N
MW639.68 g/mol
LogP4.55
Rot. Bonds3

About 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

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 (PubChem CID 169411188) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID169411188
Molecular FormulaC35H34FN5O6
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Name15-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
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1cnc(N4CCOCC4)nc1)C23
InChIInChI=1S/C35H34FN5O6/c1-44-30-8-3-23-18-31(30)46-14-2-10-37-33(42)28-19-26(5-7-29(28)36)47-25-4-6-27-22(17-25)9-11-41(32(23)27)34(43)24-20-38-35(39-21-24)40-12-15-45-16-13-40/h3-8,17-21,32H,2,9-16H2,1H3,(H,37,42)
InChIKeyAOTUESZWFHHLEB-UHFFFAOYSA-N
XLogP4.55
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[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-[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
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-(2,3-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
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-3-[4-(morpholine-4-carbonyl)benzoyl]-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 131945700
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1F)Oc1ccc3c(c1)CCN(C(=O)c1cnc(N4CCOCC4)nc1)C23.
What is the InChIKey of 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?
The InChIKey is AOTUESZWFHHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O6/c1-44-30-8-3-23-18-31(30)46-14-2-10-37-33(42)28-19-26(5-7-29(28)36)47-25-4-6-27-22(17-25)9-11-41(32(23)27)34(43)24-20-38-35(39-21-24)40-12-15-45-16-13-40/h3-8,17-21,32H,2,9-16H2,1H3,(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 639.68 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).