5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one

C50H37N9O5 — CID 155324426

IUPAC5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1-c1cnc3c(c1C)NCCO3)/C(=C/c1cc3cnc(C4Oc5ccc(-c6ccc7c(c6)/C(=C/c6cc8cnccc8[nH]6)C(=O)N7)c(C)c5NC4=O)cc3[nH]1)C(=O)N2
InChIInChI=1S/C50H37N9O5/c1-23-12-41-34(18-32(23)37-22-54-50-45(25(37)3)52-10-11-63-50)36(48(61)58-41)17-30-14-28-21-53-42(19-40(28)56-30)46-49(62)59-44-24(2)31(5-7-43(44)64-46)26-4-6-39-33(15-26)35(47(60)57-39)16-29-13-27-20-51-9-8-38(27)55-29/h4-9,12-22,46,52,55-56H,10-11H2,1-3H3,(H,57,60)(H,58,61)(H,59,62)/b35-16-,36-17-
InChIKeyPNUXBIDMFDADSI-OWYFMFELSA-N
MW843.90 g/mol
LogP8.96
Rot. Bonds5

About 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one

5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 155324426) has the molecular formula C50H37N9O5 and a molecular weight of 843.90 g/mol. Its IUPAC name is 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID155324426
Molecular FormulaC50H37N9O5
Molecular Weight843.90 g/mol
Exact Mass843.29
IUPAC Name5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1-c1cnc3c(c1C)NCCO3)/C(=C/c1cc3cnc(C4Oc5ccc(-c6ccc7c(c6)/C(=C/c6cc8cnccc8[nH]6)C(=O)N7)c(C)c5NC4=O)cc3[nH]1)C(=O)N2
InChIInChI=1S/C50H37N9O5/c1-23-12-41-34(18-32(23)37-22-54-50-45(25(37)3)52-10-11-63-50)36(48(61)58-41)17-30-14-28-21-53-42(19-40(28)56-30)46-49(62)59-44-24(2)31(5-7-43(44)64-46)26-4-6-39-33(15-26)35(47(60)57-39)16-29-13-27-20-51-9-8-38(27)55-29/h4-9,12-22,46,52,55-56H,10-11H2,1-3H3,(H,57,60)(H,58,61)(H,59,62)/b35-16-,36-17-
InChIKeyPNUXBIDMFDADSI-OWYFMFELSA-N
XLogP8.96
TPSA188.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.90
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one (CID 155324426) is 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1-c1cnc3c(c1C)NCCO3)/C(=C/c1cc3cnc(C4Oc5ccc(-c6ccc7c(c6)/C(=C/c6cc8cnccc8[nH]6)C(=O)N7)c(C)c5NC4=O)cc3[nH]1)C(=O)N2.
What is the InChIKey of 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PNUXBIDMFDADSI-OWYFMFELSA-N. The full InChI is InChI=1S/C50H37N9O5/c1-23-12-41-34(18-32(23)37-22-54-50-45(25(37)3)52-10-11-63-50)36(48(61)58-41)17-30-14-28-21-53-42(19-40(28)56-30)46-49(62)59-44-24(2)31(5-7-43(44)64-46)26-4-6-39-33(15-26)35(47(60)57-39)16-29-13-27-20-51-9-8-38(27)55-29/h4-9,12-22,46,52,55-56H,10-11H2,1-3H3,(H,57,60)(H,58,61)(H,59,62)/b35-16-,36-17-.
What are the key properties of 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one?
5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 843.90 g/mol, XLogP of 8.96, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[(Z)-[6-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-6-[(3Z)-2-oxo-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylidene)-1H-indol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155324426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).