N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide

C37H12F10N2O4 — CID 89318344

IUPACN-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide
SMILESCc1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)N(C=O)c7c(F)c(F)c(F)c(F)c7F)c1c26)c53)C(=O)N(c1c(F)c(F)c(F)c(F)c1F)C4=O
InChIInChI=1S/C37H12F10N2O4/c1-11-2-3-12-14-5-8-17-22-18(37(53)49(36(17)52)34-31(46)27(42)24(39)28(43)32(34)47)9-6-15(21(14)22)13-4-7-16(19(11)20(12)13)35(51)48(10-50)33-29(44)25(40)23(38)26(41)30(33)45/h2-10H,1H3
InChIKeyHIBZORVDYRTSTA-UHFFFAOYSA-N
MW738.49 g/mol
LogP9.04
Rot. Bonds4

About N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide

N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide (PubChem CID 89318344) has the molecular formula C37H12F10N2O4 and a molecular weight of 738.49 g/mol. Its IUPAC name is N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide.

Molecular Properties

Compound NameN-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide
PubChem CID89318344
Molecular FormulaC37H12F10N2O4
Molecular Weight738.49 g/mol
Exact Mass738.06
IUPAC NameN-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide
SMILESCc1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)N(C=O)c7c(F)c(F)c(F)c(F)c7F)c1c26)c53)C(=O)N(c1c(F)c(F)c(F)c(F)c1F)C4=O
InChIInChI=1S/C37H12F10N2O4/c1-11-2-3-12-14-5-8-17-22-18(37(53)49(36(17)52)34-31(46)27(42)24(39)28(43)32(34)47)9-6-15(21(14)22)13-4-7-16(19(11)20(12)13)35(51)48(10-50)33-29(44)25(40)23(38)26(41)30(33)45/h2-10H,1H3
InChIKeyHIBZORVDYRTSTA-UHFFFAOYSA-N
XLogP9.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.49
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
The IUPAC name of N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide (CID 89318344) is N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide.
What is the SMILES notation for N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
The canonical SMILES for N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide is Cc1ccc2c3ccc4c5c(ccc(c6ccc(C(=O)N(C=O)c7c(F)c(F)c(F)c(F)c7F)c1c26)c53)C(=O)N(c1c(F)c(F)c(F)c(F)c1F)C4=O.
What is the InChIKey of N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
The InChIKey is HIBZORVDYRTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H12F10N2O4/c1-11-2-3-12-14-5-8-17-22-18(37(53)49(36(17)52)34-31(46)27(42)24(39)28(43)32(34)47)9-6-15(21(14)22)13-4-7-16(19(11)20(12)13)35(51)48(10-50)33-29(44)25(40)23(38)26(41)30(33)45/h2-10H,1H3.
What are the key properties of N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide has a molecular weight of 738.49 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-7-methyl-15,17-dioxo-N,16-bis(2,3,4,5,6-pentafluorophenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide is sourced from PubChem (CID 89318344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).