(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

C31H31N5O6 — CID 131932648

IUPAC(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCc1nc2ccc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)cc2o1
InChIInChI=1S/C31H31N5O6/c1-19-34-25-8-7-21(14-28(25)41-19)31(39)36-11-9-27-26(17-36)35-29(37)6-3-10-33-30(38)22-13-24(16-32-15-22)42-23-5-2-4-20(12-23)18-40-27/h2,4-5,7-8,12-16,26-27H,3,6,9-11,17-18H2,1H3,(H,33,38)(H,35,37)/t26-,27-/m0/s1
InChIKeyDIEJJSNLSOLSLD-SVBPBHIXSA-N
MW569.62 g/mol
LogP3.76
Rot. Bonds1

About (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione

(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (PubChem CID 131932648) has the molecular formula C31H31N5O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.

Molecular Properties

Compound Name(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
PubChem CID131932648
Molecular FormulaC31H31N5O6
Molecular Weight569.62 g/mol
Exact Mass569.23
IUPAC Name(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
SMILESCc1nc2ccc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)cc2o1
InChIInChI=1S/C31H31N5O6/c1-19-34-25-8-7-21(14-28(25)41-19)31(39)36-11-9-27-26(17-36)35-29(37)6-3-10-33-30(38)22-13-24(16-32-15-22)42-23-5-2-4-20(12-23)18-40-27/h2,4-5,7-8,12-16,26-27H,3,6,9-11,17-18H2,1H3,(H,33,38)(H,35,37)/t26-,27-/m0/s1
InChIKeyDIEJJSNLSOLSLD-SVBPBHIXSA-N
XLogP3.76
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione with MolForge

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Related Compounds

(10S,15S)-13-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131936082
(10S,15S)-25-methoxy-13-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944109
(10S,15S)-13-(2-indazol-1-ylacetyl)-25-methoxy-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131949580
(10R,15S)-24-(cyclopropylmethoxy)-13-(pyrazine-2-carbonyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131937856
(10S,15S)-25-methoxy-13-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131925912
(10R,15S)-24-(cyclopropylmethoxy)-13-(2-imidazol-1-ylacetyl)-2,9-dioxa-13,16,20-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,21-dione
CID 131929187
(10S,15S)-25-methoxy-13-(1,3-thiazol-4-ylmethyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131918559
(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131948588
(10R,15S)-19-methyl-13-[5-(piperidine-1-carbonyl)-2-pyridinyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131896760
(10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
CID 131922156
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131944304
(10R,15S)-23-methoxy-13-[4-(2-oxopyrrolidin-1-yl)benzoyl]-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131917045

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The IUPAC name of (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione (CID 131932648) is (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione.
What is the SMILES notation for (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The canonical SMILES for (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is Cc1nc2ccc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)cc2o1.
What is the InChIKey of (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
The InChIKey is DIEJJSNLSOLSLD-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H31N5O6/c1-19-34-25-8-7-21(14-28(25)41-19)31(39)36-11-9-27-26(17-36)35-29(37)6-3-10-33-30(38)22-13-24(16-32-15-22)42-23-5-2-4-20(12-23)18-40-27/h2,4-5,7-8,12-16,26-27H,3,6,9-11,17-18H2,1H3,(H,33,38)(H,35,37)/t26-,27-/m0/s1.
What are the key properties of (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione?
(10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione has a molecular weight of 569.62 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-13-(2-methyl-1,3-benzoxazole-6-carbonyl)-2,9-dioxa-13,16,21,25-tetrazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione is sourced from PubChem (CID 131932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).